4-[({3-azaspiro[5.5]undecan-9-yl}(methyl)amino)methyl]-1-cyclopentylpyrrolidin-2-one

• ChemBase编号: 467745
• 分子式: C21H37N3O
• 平均质量: 347.53798
• 单一同位素质量: 347.29366282
• SMILES: N1(C(=O)CC(C1)CN(C1CCC2(CC1)CCNCC2)C)C1CCCC1
• Canonical SMILES: CN(C1CCC2(CC1)CCNCC2)CC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C21H37N3O/c1-23(18-6-8-21(9-7-18)10-12-22-13-11-21)15-17-14-20(25)24(16-17)19-4-2-3-5-19/h17-19,22H,2-16H2,1H3
• InChIKey: ZWENKWBNPXBAET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({3-azaspiro[5.5]undecan-9-yl}(methyl)amino)methyl]-1-cyclopentylpyrrolidin-2-one
• IUPAC传统名: 4-({3-azaspiro[5.5]undecan-9-yl(methyl)amino}methyl)-1-cyclopentylpyrrolidin-2-one
• 别名: 4-{[3-azaspiro[5.5]undec-9-yl(methyl)amino]methyl}-1-cyclopentylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.797979
• LogD (pH = 7.4): -3.863892
• Log P: 1.9237586
• 摩尔折射率: 102.8642 cm^3
• 极化性: 40.75979 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.64
• LOG S: -3.99
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4