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

• ChemBase编号: 619038
• 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(O)CC)CC2)CCc1ccncc1
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1)O
• InChI: InChI=1S/C20H29N3O3/c1-2-17(24)19(26)22-13-8-20(9-14-22)7-3-18(25)23(15-20)12-6-16-4-10-21-11-5-16/h4-5,10-11,17,24H,2-3,6-9,12-15H2,1H3
• InChIKey: NYMSEOUVGAPNHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxybutanoyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-hydroxybutanoyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-hydroxybutanoyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.181286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25481495
• LogD (pH = 7.4): 0.36937076
• Log P: 0.37110764
• 摩尔折射率: 99.3522 cm^3
• 极化性: 38.642494 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: 0.71
• LOG S: -1.13
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5