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

• ChemBase编号: 549394
• 分子式: C25H26N2O2
• 平均质量: 386.48614
• 单一同位素质量: 386.19942808
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(C#C)cc1)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(cc1)C#C
• InChI: InChI=1S/C25H26N2O2/c1-3-18-5-9-20(10-6-18)23-15-21-17-26(16-19-7-11-22(29-2)12-8-19)24(28)25(21)13-4-14-27(23)25/h1,5-12,21,23H,4,13-17H2,2H3/t21-,23-,25-/m0/s1
• InChIKey: HDNLQJHQUJUFNO-RSEQLOHWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3440523
• LogD (pH = 7.4): 2.0363703
• Log P: 3.3983767
• 摩尔折射率: 111.0514 cm^3
• 极化性: 43.983776 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.85
• LOG S: -3.92
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4