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

• ChemBase编号: 723722
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCc2cnccc2)CC1)[C@@H](C(C)C)O
• Canonical SMILES: CC([C@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1)O)C
• InChI: InChI=1S/C21H31N3O3/c1-16(2)19(26)20(27)23-12-8-21(9-13-23)7-5-18(25)24(15-21)11-6-17-4-3-10-22-14-17/h3-4,10,14,16,19,26H,5-9,11-13,15H2,1-2H3/t19-/m1/s1
• InChIKey: RERXXWNJPOWHCF-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2R)-2-hydroxy-3-methylbutanoyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2R)-2-hydroxy-3-methylbutanoyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2R)-2-hydroxy-3-methylbutanoyl]-2-(2-pyridin-3-ylethyl)-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): 0.6451998
• LogD (pH = 7.4): 0.7347739
• Log P: 0.73608047
• 摩尔折射率: 103.8238 cm^3
• 极化性: 40.480705 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: 1.06
• LOG S: -1.53
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5