[(3R,4R)-4-(azepan-1-ylmethyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 554604
• 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@H](C2)CO)CN2CCCCCC2)nc(sc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C17H27N3O2S/c1-13-18-16(12-23-13)17(22)20-9-14(15(10-20)11-21)8-19-6-4-2-3-5-7-19/h12,14-15,21H,2-11H2,1H3/t14-,15-/m1/s1
• InChIKey: VXZFGIPYCHFDBQ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6331952
• LogD (pH = 7.4): -1.4827536
• Log P: 0.78812677
• 摩尔折射率: 92.8207 cm^3
• 极化性: 35.52386 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: 0.1
• LOG S: -3.06
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4