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

• ChemBase编号: 546525
• 分子式: C20H21ClN2O2
• 平均质量: 356.84594
• 单一同位素质量: 356.1291556
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1oc(cc1)c1ccc(cc1)Cl)C)CCC2
• Canonical SMILES: Clc1ccc(cc1)c1ccc(o1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C
• InChI: InChI=1S/C20H21ClN2O2/c1-22-12-14-11-16(23-10-2-9-20(14,23)19(22)24)18-8-7-17(25-18)13-3-5-15(21)6-4-13/h3-8,14,16H,2,9-12H2,1H3/t14-,16-,20-/m0/s1
• InChIKey: PLKVXVNYYFQNCR-UVFQYZLESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.17123252
• LogD (pH = 7.4): 1.5062011
• Log P: 2.9122574
• 摩尔折射率: 97.0127 cm^3
• 极化性: 38.966522 Å^3
• 极化表面积: 36.69 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: 4.17
• LOG S: -3.25
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2