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

• ChemBase编号: 860644
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(cc1)OCCO)CCc1ccccc1)CCC2
• Canonical SMILES: OCCOc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C25H30N2O3/c28-15-16-30-22-9-7-20(8-10-22)23-17-21-18-26(14-11-19-5-2-1-3-6-19)24(29)25(21)12-4-13-27(23)25/h1-3,5-10,21,23,28H,4,11-18H2/t21-,23-,25-/m0/s1
• InChIKey: DRWLWDPGWWMJRI-RSEQLOHWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14263692
• LogD (pH = 7.4): 1.5769799
• Log P: 2.8461006
• 摩尔折射率: 116.9264 cm^3
• 极化性: 45.70453 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.6
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7