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

• ChemBase编号: 402432
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1n(ccn1)CCC)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: CCCn1ccnc1CN1CCC2(CC1)CCC(=O)N(C2)[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C22H36N4O2/c1-2-12-25-15-11-23-20(25)16-24-13-9-22(10-14-24)8-7-21(28)26(17-22)18-3-5-19(27)6-4-18/h11,15,18-19,27H,2-10,12-14,16-17H2,1H3/t18-,19-
• InChIKey: HHKYQHWZVFKTCW-WGSAOQKQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5091529
• LogD (pH = 7.4): 0.97847915
• Log P: 1.2694408
• 摩尔折射率: 110.8976 cm^3
• 极化性: 43.219025 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.51
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5