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

• ChemBase编号: 443368
• 分子式: C26H27ClN4O
• 平均质量: 446.97178
• 单一同位素质量: 446.18733918
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)Cc2cc(Cl)ccc2)CCC3)c(nn(c1)C)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C26H27ClN4O/c1-29-17-22(24(28-29)19-8-3-2-4-9-19)23-14-20-16-30(15-18-7-5-10-21(27)13-18)25(32)26(20)11-6-12-31(23)26/h2-5,7-10,13,17,20,23H,6,11-12,14-16H2,1H3/t20-,23-,26-/m0/s1
• InChIKey: OCRQTOAPOJRQHU-CHZKFRDHSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(1-methyl-3-phenyl-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-methyl-3-phenylpyrazol-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(1-methyl-3-phenyl-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): 1.3930353
• LogD (pH = 7.4): 3.0739012
• Log P: 4.4701934
• 摩尔折射率: 137.8883 cm^3
• 极化性: 50.267746 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 4.29
• LOG S: -4.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4