9-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 376267
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: c1(sc(nn1)CC)N1CCC2(CN(C(=O)CC2)[C@H]2CC[C@@H](CC2)O)CC1
• Canonical SMILES: CCc1nnc(s1)N1CCC2(CC1)CCC(=O)N(C2)[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C19H30N4O2S/c1-2-16-20-21-18(26-16)22-11-9-19(10-12-22)8-7-17(25)23(13-19)14-3-5-15(24)6-4-14/h14-15,24H,2-13H2,1H3/t14-,15-
• InChIKey: DRPSSJMZUXRNPM-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(trans-4-hydroxycyclohexyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.256542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.661262
• LogD (pH = 7.4): 1.6612815
• Log P: 1.6612817
• 摩尔折射率: 104.2045 cm^3
• 极化性: 39.288025 Å^3
• 极化表面积: 69.56 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: 0.99
• LOG S: -2.81
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3