4-[(3aS,4R,7R,8aS,8bR)-2-(2H-1,3-benzodioxol-5-ylmethyl)-7-hydroxy-1,3-dioxo-decahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzene-1-carboximidamide

• ChemBase编号: 6156
• 分子式: C24H24N4O5
• 平均质量: 448.47116
• 单一同位素质量: 448.17466989
• SMILES: N=C(N)c1ccc(cc1)[C@@H]1N2C[C@@H](C[C@H]2[C@@H]2C(=O)N(C(=O)[C@H]12)Cc1ccc2OCOc2c1)O
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)[C@H]1[C@@H]([C@@H]2c2ccc(cc2)C(=N)N)C(=O)N(C1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H24N4O5/c25-22(26)14-4-2-13(3-5-14)21-20-19(16-8-15(29)10-27(16)21)23(30)28(24(20)31)9-12-1-6-17-18(7-12)33-11-32-17/h1-7,15-16,19-21,29H,8-11H2,(H3,25,26)/t15-,16+,19+,20+,21+/m1/s1
• InChIKey: CETLUACQMGBMFH-ZALSBGIRSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aS,4R,7R,8aS,8bR)-2-(2H-1,3-benzodioxol-5-ylmethyl)-7-hydroxy-1,3-dioxo-decahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzene-1-carboximidamide
• IUPAC传统名: 4-[(3aS,4R,7R,8aS,8bR)-2-(2H-1,3-benzodioxol-5-ylmethyl)-7-hydroxy-1,3-dioxo-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
• 别名: 4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7-HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE

登记号

• PubChem SID: 99445017; 160969581
• PubChem CID: 4369485

理论计算性质

JChem

• Acid pKa: 14.831535
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -5.3576584
• LogD (pH = 7.4): -3.8675013
• Log P: 0.35224053
• 摩尔折射率: 128.2059 cm^3
• 极化性: 45.77407 Å^3
• 极化表面积: 129.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.58
• LOG S: -3.65
• 溶解度: 1.00e-01 g/l

详细说明

DrugBank - DB08546

Drug information: experimental