9-(1-methylpyrrolidine-3-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 716568
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C(=O)(C1CN(CC1)C)N1CCC2(CN(C(=O)CC2)CCc2ccncc2)CC1
• Canonical SMILES: CN1CCC(C1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C22H32N4O2/c1-24-12-6-19(16-24)21(28)25-14-8-22(9-15-25)7-2-20(27)26(17-22)13-5-18-3-10-23-11-4-18/h3-4,10-11,19H,2,5-9,12-17H2,1H3
• InChIKey: KJOHHAPASRSEPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-methylpyrrolidine-3-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1-methylpyrrolidine-3-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-methylpyrrolidin-3-yl)carbonyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0925016
• LogD (pH = 7.4): -1.4632767
• Log P: 0.29503366
• 摩尔折射率: 109.6034 cm^3
• 极化性: 42.492664 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.41
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4