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

• ChemBase编号: 604311
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(CC(C)C)O)CC2)Cc1ccncc1
• Canonical SMILES: CC(CC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)O)C
• InChI: InChI=1S/C21H31N3O3/c1-16(2)13-18(25)20(27)23-11-7-21(8-12-23)6-3-19(26)24(15-21)14-17-4-9-22-10-5-17/h4-5,9-10,16,18,25H,3,6-8,11-15H2,1-2H3
• InChIKey: RDASOPCIVQTMQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.164232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7044303
• LogD (pH = 7.4): 0.8124138
• Log P: 0.81403416
• 摩尔折射率: 103.7468 cm^3
• 极化性: 40.478554 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.51
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5