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

• ChemBase编号: 366571
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(sc1)C)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)Cc2csc(n2)C)CCC1=O
• InChI: InChI=1S/C20H31N3O2S/c1-15-21-16(13-26-15)12-22-10-8-20(9-11-22)7-6-19(25)23(14-20)17-2-4-18(24)5-3-17/h13,17-18,24H,2-12,14H2,1H3/t17-,18-
• InChIKey: SBVKFWMJHUIABE-IYARVYRRSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(trans-4-hydroxycyclohexyl)-9-[(2-methyl-1,3-thiazol-4-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): -0.9009629
• LogD (pH = 7.4): 0.729851
• Log P: 1.0750673
• 摩尔折射率: 103.5734 cm^3
• 极化性: 40.507637 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: 1.19
• LOG S: -2.97
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3