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

• ChemBase编号: 521853
• 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)CCc2ccncc2)CC1)C(C(C)C)O
• Canonical SMILES: CC(C(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1)O)C
• InChI: InChI=1S/C21H31N3O3/c1-16(2)19(26)20(27)23-13-8-21(9-14-23)7-3-18(25)24(15-21)12-6-17-4-10-22-11-5-17/h4-5,10-11,16,19,26H,3,6-9,12-15H2,1-2H3
• InChIKey: FYWCHBDOXNBAIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxy-3-methylbutanoyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-hydroxy-3-methylbutanoyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-hydroxy-3-methylbutanoyl)-2-(2-pyridin-4-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): 0.6197878
• LogD (pH = 7.4): 0.73434305
• Log P: 0.73608047
• 摩尔折射率: 103.8238 cm^3
• 极化性: 40.480553 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