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

• ChemBase编号: 847596
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(cncc1)C)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)Cc2ccncc2C)CCC1=O
• InChI: InChI=1S/C22H33N3O2/c1-17-14-23-11-7-18(17)15-24-12-9-22(10-13-24)8-6-21(27)25(16-22)19-2-4-20(26)5-3-19/h7,11,14,19-20,26H,2-6,8-10,12-13,15-16H2,1H3/t19-,20-
• InChIKey: IZNILFNYWAIJOH-MXVIHJGJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6223706
• LogD (pH = 7.4): 0.041559186
• Log P: 1.5074869
• 摩尔折射率: 107.3308 cm^3
• 极化性: 41.82342 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.69
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3