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

• ChemBase编号: 397523
• 分子式: C24H27ClN2O4
• 平均质量: 442.93518
• 单一同位素质量: 442.16593503
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(c(c1)OC)O)Cl)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cc(Cl)c(c(c1)OC)O
• InChI: InChI=1S/C24H27ClN2O4/c1-30-20-7-4-3-6-15(20)13-26-14-17-12-19(27-9-5-8-24(17,27)23(26)29)16-10-18(25)22(28)21(11-16)31-2/h3-4,6-7,10-11,17,19,28H,5,8-9,12-14H2,1-2H3/t17-,19-,24-/m0/s1
• InChIKey: JXBWAFQBGZKCSC-KDLAUNOPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.507068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5789082
• LogD (pH = 7.4): 3.0947945
• Log P: 3.1836157
• 摩尔折射率: 119.128 cm^3
• 极化性: 46.426167 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.96
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3