(5S,9aS,9bS)-2-[(3-methoxyphenyl)methyl]-5-(3-methyl-1H-pyrazol-5-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 421893
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1[nH]nc(c1)C)Cc1cc(OC)ccc1)CCC2
• Canonical SMILES: COc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1[nH]nc(c1)C
• InChI: InChI=1S/C21H26N4O2/c1-14-9-18(23-22-14)19-11-16-13-24(12-15-5-3-6-17(10-15)27-2)20(26)21(16)7-4-8-25(19)21/h3,5-6,9-10,16,19H,4,7-8,11-13H2,1-2H3,(H,22,23)/t16-,19-,21-/m0/s1
• InChIKey: SYFUFTASGUHGQB-LRQRDZAKSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-methoxyphenyl)methyl]-5-(3-methyl-1H-pyrazol-5-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-methoxyphenyl)methyl]-5-(5-methyl-2H-pyrazol-3-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-methoxybenzyl)-5-(3-methyl-1H-pyrazol-5-yl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 14.5356865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6164968
• LogD (pH = 7.4): 1.0998887
• Log P: 1.6030967
• 摩尔折射率: 104.0355 cm^3
• 极化性: 39.96881 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.12
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3