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

• ChemBase编号: 444416
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(CC(C)C)O)CC2)CCc1ncccc1
• Canonical SMILES: CC(CC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1)O)C
• InChI: InChI=1S/C22H33N3O3/c1-17(2)15-19(26)21(28)24-13-9-22(10-14-24)8-6-20(27)25(16-22)12-7-18-5-3-4-11-23-18/h3-5,11,17,19,26H,6-10,12-16H2,1-2H3
• InChIKey: VSJHBRASTSRYQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxy-4-methylpentanoyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-hydroxy-4-methylpentanoyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-hydroxy-4-methylpentanoyl)-2-(2-pyridin-2-ylethyl)-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): 1.0885458
• LogD (pH = 7.4): 1.1319336
• Log P: 1.1325188
• 摩尔折射率: 107.924 cm^3
• 极化性: 42.319946 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 1.59
• LOG S: -2.08
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6