2-methyl-9-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 697437
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H]1CC[C@@H](CC1)O)CC2)C
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C17H28N2O3/c1-18-12-17(7-6-15(18)21)8-10-19(11-9-17)16(22)13-2-4-14(20)5-3-13/h13-14,20H,2-12H2,1H3/t13-,14+
• InChIKey: KZMMCTNUSBCFGI-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(cis-4-hydroxycyclohexyl)carbonyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• LogD (pH = 7.4): 0.028390817
• Log P: 0.028390836
• 摩尔折射率: 84.2931 cm^3
• 极化性: 32.91315 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 18.15645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.028389355

Provided by Chembridge

• Log P: 0.28
• LOG S: -3.0
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 1