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

• ChemBase编号: 501259
• 分子式: C24H27ClN2O3
• 平均质量: 426.93578
• 单一同位素质量: 426.17102041
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(cc(c(c1)OC)O)Cl)CCc1ccccc1)CCC2
• Canonical SMILES: COc1cc(c(cc1O)Cl)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C24H27ClN2O3/c1-30-22-13-18(19(25)14-21(22)28)20-12-17-15-26(11-8-16-6-3-2-4-7-16)23(29)24(17)9-5-10-27(20)24/h2-4,6-7,13-14,17,20,28H,5,8-12,15H2,1H3/t17-,20-,24-/m0/s1
• InChIKey: NHEWGEORJAUUIV-REIDKSKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.171691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9548962
• LogD (pH = 7.4): 3.5348659
• Log P: 3.7130997
• 摩尔折射率: 117.4198 cm^3
• 极化性: 45.716286 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 4.17
• LOG S: -4.21
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4