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

• ChemBase编号: 576471
• 分子式: C23H25ClN2O3
• 平均质量: 412.9092
• 单一同位素质量: 412.15537035
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(cc1)O)Cl)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C23H25ClN2O3/c1-29-21-6-3-2-5-16(21)13-25-14-17-12-19(15-7-8-20(27)18(24)11-15)26-10-4-9-23(17,26)22(25)28/h2-3,5-8,11,17,19,27H,4,9-10,12-14H2,1H3/t17-,19-,23-/m0/s1
• InChIKey: FPVFUTWVQPGHPI-LTMIRXACSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.111677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4602075
• LogD (pH = 7.4): 3.0195413
• Log P: 3.0639458
• 摩尔折射率: 112.6648 cm^3
• 极化性: 43.891106 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 3.6
• LOG S: -4.01
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3