9-(2-hydroxy-3-methylbutanoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 643708
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(C(C)C)O)CC2)Cc1ccncc1
• Canonical SMILES: OC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C(C)C
• InChI: InChI=1S/C20H29N3O3/c1-15(2)18(25)19(26)22-11-7-20(8-12-22)6-3-17(24)23(14-20)13-16-4-9-21-10-5-16/h4-5,9-10,15,18,25H,3,6-8,11-14H2,1-2H3
• InChIKey: TUCDJSCJUCVHQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxy-3-methylbutanoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-hydroxy-3-methylbutanoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-hydroxy-3-methylbutanoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.947268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33781537
• LogD (pH = 7.4): 0.44579843
• Log P: 0.44741926
• 摩尔折射率: 99.0688 cm^3
• 极化性: 38.640503 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 0.51
• LOG S: -0.96
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4