1-methyl-3-phenyl-8-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 492615
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C1(=O)N(C2(CC1c1ccccc1)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)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C22H30N2O3/c1-23-21(27)19(16-5-3-2-4-6-16)15-22(23)11-13-24(14-12-22)20(26)17-7-9-18(25)10-8-17/h2-6,17-19,25H,7-15H2,1H3/t17-,18+,19?
• InChIKey: DOWFQUQUYFFMOL-DFNIBXOVSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenyl-8-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methyl-3-phenyl-8-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(cis-4-hydroxycyclohexyl)carbonyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2251084
• LogD (pH = 7.4): 1.2251098
• Log P: 1.2251099
• 摩尔折射率: 104.3077 cm^3
• 极化性: 40.643257 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2