9-(5-propylpyrimidin-4-yl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 317651
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: N1(C(=O)CCC2(C1)CCN(c1ncncc1CCC)CC2)CCc1ncccc1
• Canonical SMILES: CCCc1cncnc1N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C23H31N5O/c1-2-5-19-16-24-18-26-22(19)27-14-10-23(11-15-27)9-7-21(29)28(17-23)13-8-20-6-3-4-12-25-20/h3-4,6,12,16,18H,2,5,7-11,13-15,17H2,1H3
• InChIKey: CQQQOBDPAHZVDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-propylpyrimidin-4-yl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-propylpyrimidin-4-yl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-propylpyrimidin-4-yl)-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6815965
• LogD (pH = 7.4): 2.8619547
• Log P: 2.8646243
• 摩尔折射率: 115.5026 cm^3
• 极化性: 43.82405 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.93
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6