1-[(1-phenylcyclopentyl)methyl]-5-{2-[(pyridin-3-ylmethyl)amino]ethyl}pyrrolidin-2-one

• ChemBase编号: 708429
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(CC2(c3ccccc3)CCCC2)C(=O)CCC1CCNCc1cnccc1
• Canonical SMILES: O=C1CCC(N1CC1(CCCC1)c1ccccc1)CCNCc1cccnc1
• InChI: InChI=1S/C24H31N3O/c28-23-11-10-22(12-16-26-18-20-7-6-15-25-17-20)27(23)19-24(13-4-5-14-24)21-8-2-1-3-9-21/h1-3,6-9,15,17,22,26H,4-5,10-14,16,18-19H2
• InChIKey: SFCIQUKMDZUFDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-phenylcyclopentyl)methyl]-5-{2-[(pyridin-3-ylmethyl)amino]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-[(1-phenylcyclopentyl)methyl]-5-{2-[(pyridin-3-ylmethyl)amino]ethyl}pyrrolidin-2-one
• 别名: 1-[(1-phenylcyclopentyl)methyl]-5-{2-[(3-pyridinylmethyl)amino]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.04084007
• LogD (pH = 7.4): 1.240222
• Log P: 3.0877104
• 摩尔折射率: 112.5074 cm^3
• 极化性: 44.261658 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -3.09
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8