(3S,4R)-3-ethyl-4-methyl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-4-ol

• ChemBase编号: 770130
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC)sc(nc1)CN1CCCC1
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C17H27N3O2S/c1-3-13-11-20(9-6-17(13,2)22)16(21)14-10-18-15(23-14)12-19-7-4-5-8-19/h10,13,22H,3-9,11-12H2,1-2H3/t13-,17+/m0/s1
• InChIKey: DIOARQBPOLHSJQ-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.04770584
• LogD (pH = 7.4): 0.9522495
• Log P: 1.0053596
• 摩尔折射率: 92.7129 cm^3
• 极化性: 35.608532 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.62
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4