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

• ChemBase编号: 338602
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(N1CCCC1)C)CC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)C(N1CCCC1)C
• InChI: InChI=1S/C22H32N4O2/c1-18(24-12-2-3-13-24)21(28)25-14-8-22(9-15-25)7-4-20(27)26(17-22)16-19-5-10-23-11-6-19/h5-6,10-11,18H,2-4,7-9,12-17H2,1H3
• InChIKey: OYIBLBJTALXTMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-ylmethyl)-9-[2-(pyrrolidin-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(pyridin-4-ylmethyl)-9-[2-(pyrrolidin-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(pyridin-4-ylmethyl)-9-(2-pyrrolidin-1-ylpropanoyl)-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): -2.2078922
• LogD (pH = 7.4): -0.33272722
• Log P: 0.67446804
• 摩尔折射率: 109.341 cm^3
• 极化性: 42.490646 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: 1.11
• LOG S: -1.65
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4