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

• ChemBase编号: 465992
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1CCCC1)/C=C/c1cc(c(cc1)O)OC)CCC3
• Canonical SMILES: COc1cc(/C=C/[C@@H]2C[C@@H]3[C@]4(N2CCC4)C(=O)N(C3)C2CCCC2)ccc1O
• InChI: InChI=1S/C23H30N2O3/c1-28-21-13-16(8-10-20(21)26)7-9-19-14-17-15-24(18-5-2-3-6-18)22(27)23(17)11-4-12-25(19)23/h7-10,13,17-19,26H,2-6,11-12,14-15H2,1H3/b9-7+/t17-,19+,23-/m0/s1
• InChIKey: BAKMNIUMNVULRT-CJQWHWIXSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.14

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.998012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46250525
• LogD (pH = 7.4): 2.2328436
• Log P: 3.06247
• 摩尔折射率: 109.9792 cm^3
• 极化性: 42.566685 Å^3
• 极化表面积: 53.01 Å^2