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

• ChemBase编号: 762252
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1[nH]nc(c1)C)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1[nH]nc(c1)C
• InChI: InChI=1S/C20H23ClN4O/c1-13-8-17(23-22-13)18-10-15-12-24(11-14-4-2-5-16(21)9-14)19(26)20(15)6-3-7-25(18)20/h2,4-5,8-9,15,18H,3,6-7,10-12H2,1H3,(H,22,23)/t15-,18-,20-/m0/s1
• InChIKey: VPIARIJYSIHTQM-QSFXBCCZSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)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-chlorophenyl)methyl]-5-(5-methyl-2H-pyrazol-3-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.164343
• LogD (pH = 7.4): 1.8754021
• Log P: 2.3648126
• 摩尔折射率: 102.3771 cm^3
• 极化性: 39.319813 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.99
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3