2-(pyridin-4-ylmethyl)-9-[(1r,4r)-4-methylcyclohexanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 856042
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H]1CC[C@H](CC1)C)CC2)Cc1ccncc1
• Canonical SMILES: C[C@@H]1CC[C@H](CC1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C23H33N3O2/c1-18-2-4-20(5-3-18)22(28)25-14-10-23(11-15-25)9-6-21(27)26(17-23)16-19-7-12-24-13-8-19/h7-8,12-13,18,20H,2-6,9-11,14-17H2,1H3/t18-,20-
• InChIKey: DEQWAGLLSPBOAD-KESTWPANSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-ylmethyl)-9-[(1r,4r)-4-methylcyclohexanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(pyridin-4-ylmethyl)-9-[(1r,4r)-4-methylcyclohexanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(trans-4-methylcyclohexyl)carbonyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.099324
• LogD (pH = 7.4): 2.2073095
• Log P: 2.208929
• 摩尔折射率: 109.6279 cm^3
• 极化性: 42.80399 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.63
• LOG S: -2.94
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3