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

• ChemBase编号: 863920
• 分子式: C21H25ClN4O
• 平均质量: 384.9024
• 单一同位素质量: 384.17168912
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)Cc2cc(Cl)ccc2)CCC3)c(nn(c1)C)C
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cn(nc1C)C
• InChI: InChI=1S/C21H25ClN4O/c1-14-18(13-24(2)23-14)19-10-16-12-25(11-15-5-3-6-17(22)9-15)20(27)21(16)7-4-8-26(19)21/h3,5-6,9,13,16,19H,4,7-8,10-12H2,1-2H3/t16-,19-,21-/m0/s1
• InChIKey: MVTBIIMETJCNFH-LRQRDZAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17939802
• LogD (pH = 7.4): 1.5902836
• Log P: 2.5684876
• 摩尔折射率: 117.7156 cm^3
• 极化性: 41.07812 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.69
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3