4-(hydroxymethyl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]azepan-4-ol

• ChemBase编号: 680093
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: c1(C(=O)N2CCC(O)(CO)CCC2)sc(nc1)CN1CCCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C16H25N3O3S/c20-12-16(22)4-3-8-19(9-5-16)15(21)13-10-17-14(23-13)11-18-6-1-2-7-18/h10,20,22H,1-9,11-12H2
• InChIKey: UBIIDPOWDRWLHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-{[2-(1-pyrrolidinylmethyl)-1,3-thiazol-5-yl]carbonyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.501225
• LogD (pH = 7.4): -0.50120026
• Log P: -0.4480799
• 摩尔折射率: 89.8838 cm^3
• 极化性: 34.429485 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.17
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4