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

• ChemBase编号: 773954
• 分子式: C21H32N2O2S
• 平均质量: 376.55598
• 单一同位素质量: 376.21844927
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(ccs1)C)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)Cc2sccc2C)CCC1=O
• InChI: InChI=1S/C21H32N2O2S/c1-16-7-13-26-19(16)14-22-11-9-21(10-12-22)8-6-20(25)23(15-21)17-2-4-18(24)5-3-17/h7,13,17-18,24H,2-6,8-12,14-15H2,1H3/t17-,18-
• InChIKey: VKOAFCQATDEVRH-IYARVYRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7238302
• LogD (pH = 7.4): 0.62541395
• Log P: 2.6380408
• 摩尔折射率: 106.3776 cm^3
• 极化性: 41.370514 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: 2.44
• LOG S: -4.03
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3