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

• ChemBase编号: 834599
• 分子式: C21H28ClN3O
• 平均质量: 373.91952
• 单一同位素质量: 373.19209021
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1CCN(CC1)C)c1ccc(cc1)Cl)CCC3
• Canonical SMILES: CN1CCC(CC1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H28ClN3O/c1-23-11-7-18(8-12-23)24-14-16-13-19(15-3-5-17(22)6-4-15)25-10-2-9-21(16,25)20(24)26/h3-6,16,18-19H,2,7-14H2,1H3/t16-,19-,21-/m0/s1
• InChIKey: NOZMKPIQPUNVKS-LRQRDZAKSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(4-chlorophenyl)-2-(1-methylpiperidin-4-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(4-chlorophenyl)-2-(1-methylpiperidin-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(4-chlorophenyl)-2-(1-methyl-4-piperidinyl)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): -2.9935691
• LogD (pH = 7.4): 0.526731
• Log P: 2.3115904
• 摩尔折射率: 105.0592 cm^3
• 极化性: 41.15526 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.34
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2