9-(6-methylpyrimidin-4-yl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 695107
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(ncn1)C)CC2)CCc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccncc1)CCN(CC2)c1ncnc(c1)C
• InChI: InChI=1S/C21H27N5O/c1-17-14-19(24-16-23-17)25-12-7-21(8-13-25)6-2-20(27)26(15-21)11-5-18-3-9-22-10-4-18/h3-4,9-10,14,16H,2,5-8,11-13,15H2,1H3
• InChIKey: NLFHMRBCXMMUCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-methylpyrimidin-4-yl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(6-methylpyrimidin-4-yl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(6-methylpyrimidin-4-yl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• Log P: 1.47
• LOG S: -1.82
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 106.4287 cm^3
• 极化性: 40.13976 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8652332
• LogD (pH = 7.4): 1.5462314
• Log P: 1.5636122