(5S,9aS,9bS)-2-cyclopentyl-5-(3-hydroxy-4-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 362981
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1CCCC1)c1cc(c(cc1)OC)O)CCC3
• Canonical SMILES: COc1ccc(cc1O)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H28N2O3/c1-26-19-8-7-14(11-18(19)24)17-12-15-13-22(16-5-2-3-6-16)20(25)21(15)9-4-10-23(17)21/h7-8,11,15-17,24H,2-6,9-10,12-13H2,1H3/t15-,17-,21-/m0/s1
• InChIKey: SIDMSJMAYHLLCN-WJPUGNRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.848382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14188021
• LogD (pH = 7.4): 1.8996023
• Log P: 2.475443
• 摩尔折射率: 99.6606 cm^3
• 极化性: 39.050884 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.12
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2