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

• ChemBase编号: 716900
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ncsc1)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)Cc2ncsc2)CCC1=O
• InChI: InChI=1S/C19H29N3O2S/c23-17-3-1-16(2-4-17)22-13-19(6-5-18(22)24)7-9-21(10-8-19)11-15-12-25-14-20-15/h12,14,16-17,23H,1-11,13H2/t16-,17-
• InChIKey: XONZBRPFAUMZCH-QAQDUYKDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1r,4r)-4-hydroxycyclohexyl]-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(1r,4r)-4-hydroxycyclohexyl]-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(trans-4-hydroxycyclohexyl)-9-(1,3-thiazol-4-ylmethyl)-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): -0.8196143
• LogD (pH = 7.4): 0.71019185
• Log P: 0.9520026
• 摩尔折射率: 99.1327 cm^3
• 极化性: 38.750748 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: 0.53
• LOG S: -2.3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3