9-[(4-fluoro-2-methylphenyl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 729603
• 分子式: C23H33FN2O2
• 平均质量: 388.5187232
• 单一同位素质量: 388.25260653
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(cc(cc1)F)C)CC2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)Cc2ccc(cc2C)F)CCC1=O
• InChI: InChI=1S/C23H33FN2O2/c1-17-14-19(24)3-2-18(17)15-25-12-10-23(11-13-25)9-8-22(28)26(16-23)20-4-6-21(27)7-5-20/h2-3,14,20-21,27H,4-13,15-16H2,1H3/t20-,21-
• InChIKey: NSJUPQDXIKCAKT-MEMLXQNLSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-fluoro-2-methylphenyl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-fluoro-2-methylphenyl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-fluoro-2-methylbenzyl)-2-(trans-4-hydroxycyclohexyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.256542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15088072
• LogD (pH = 7.4): 1.5572162
• Log P: 2.8678613
• 摩尔折射率: 109.7041 cm^3
• 极化性: 42.377907 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.44
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3