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

• ChemBase编号: 841960
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(ncn1)C)CC2)Cc1cnccc1
• Canonical SMILES: Cc1ncnc(c1)N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C20H25N5O/c1-16-11-18(23-15-22-16)24-9-6-20(7-10-24)5-4-19(26)25(14-20)13-17-3-2-8-21-12-17/h2-3,8,11-12,15H,4-7,9-10,13-14H2,1H3
• InChIKey: SRXDSHBFATXKOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-methylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(6-methylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(6-methylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-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): 0.6205902
• LogD (pH = 7.4): 1.2582966
• Log P: 1.2749511
• 摩尔折射率: 101.6737 cm^3
• 极化性: 38.297478 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.25
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3