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

• ChemBase编号: 826629
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1n[nH]cc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1n[nH]cc1
• InChI: InChI=1S/C19H21ClN4O/c20-15-4-1-3-13(9-15)11-23-12-14-10-17(16-5-7-21-22-16)24-8-2-6-19(14,24)18(23)25/h1,3-5,7,9,14,17H,2,6,8,10-12H2,(H,21,22)/t14-,17-,19-/m0/s1
• InChIKey: UCLSDXWCKRQNTR-FNHZYXHNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.143206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6755288
• LogD (pH = 7.4): 2.258035
• Log P: 2.5471025
• 摩尔折射率: 97.461 cm^3
• 极化性: 37.560837 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: 2.48
• LOG S: -3.27
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3