(5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(8-methoxy-2H-chromen-3-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 483802
• 分子式: C26H27ClN2O3
• 平均质量: 450.95718
• 单一同位素质量: 450.17102041
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1C1=Cc3c(OC1)c(OC)ccc3)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: COc1cccc2c1OCC(=C2)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C26H27ClN2O3/c1-31-23-8-3-6-18-12-19(16-32-24(18)23)22-13-20-15-28(14-17-5-2-7-21(27)11-17)25(30)26(20)9-4-10-29(22)26/h2-3,5-8,11-12,20,22H,4,9-10,13-16H2,1H3/t20-,22-,26-/m0/s1
• InChIKey: YWHNUSZZWFWUOH-YBXDKENTSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(8-methoxy-2H-chromen-3-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(8-methoxy-2H-chromen-3-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(8-methoxy-2H-chromen-3-yl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1914612
• LogD (pH = 7.4): 2.9649026
• Log P: 3.7849977
• 摩尔折射率: 125.2611 cm^3
• 极化性: 48.570415 Å^3
• 极化表面积: 42.01 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: 4.34
• LOG S: -4.3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3