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

• ChemBase编号: 734263
• 分子式: C21H30N2O3S
• 平均质量: 390.5395
• 单一同位素质量: 390.19771383
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1sccc1)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)C(=O)Cc2cccs2)CCC1=O
• InChI: InChI=1S/C21H30N2O3S/c24-17-5-3-16(4-6-17)23-15-21(8-7-19(23)25)9-11-22(12-10-21)20(26)14-18-2-1-13-27-18/h1-2,13,16-17,24H,3-12,14-15H2/t16-,17-
• InChIKey: KBDGXDRFIKFOQC-QAQDUYKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4613796
• LogD (pH = 7.4): 1.4613804
• Log P: 1.4613804
• 摩尔折射率: 105.7169 cm^3
• 极化性: 41.16249 Å^3
• 极化表面积: 60.85 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: 1.67
• LOG S: -3.47
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3