2-(1-methylpyrrolidin-3-yl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 767579
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccncc1)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)Cc2ccncc2)CCC1=O
• InChI: InChI=1S/C20H30N4O/c1-22-11-5-18(15-22)24-16-20(6-2-19(24)25)7-12-23(13-8-20)14-17-3-9-21-10-4-17/h3-4,9-10,18H,2,5-8,11-16H2,1H3
• InChIKey: ZFBBGTFSELHTSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -0.97

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.0466585
• LogD (pH = 7.4): -1.5401194
• Log P: 0.5483599
• 摩尔折射率: 100.1916 cm^3
• 极化性: 39.12702 Å^3
• 极化表面积: 39.68 Å^2