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

• ChemBase编号: 338675
• 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)Cc1ccncc1
• Canonical SMILES: Cc1ncnc(c1)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C20H25N5O/c1-16-12-18(23-15-22-16)24-10-6-20(7-11-24)5-2-19(26)25(14-20)13-17-3-8-21-9-4-17/h3-4,8-9,12,15H,2,5-7,10-11,13-14H2,1H3
• InChIKey: LKTDUSNMNLNGGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(6-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(6-methylpyrimidin-4-yl)-2-(pyridin-4-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): 0.5832608
• LogD (pH = 7.4): 1.2576867
• Log P: 1.2749511
• 摩尔折射率: 101.6737 cm^3
• 极化性: 38.297222 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