2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 634188
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: N1(C(=O)c2cc3sc(nc3cc2)C)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(c1)sc(n2)C)CC
• InChI: InChI=1S/C19H27N3O3S/c1-3-21(6-7-23)9-15-10-22(11-16(15)12-24)19(25)14-4-5-17-18(8-14)26-13(2)20-17/h4-5,8,15-16,23-24H,3,6-7,9-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: GTUPWBFQWNKQRQ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-3-yl]methyl})amino]ethanol
• 别名: 2-[ethyl({(3R*,4R*)-4-(hydroxymethyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)carbonyl]pyrrolidin-3-yl}methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.061575
• LogD (pH = 7.4): -1.6164156
• Log P: 0.25548074
• 摩尔折射率: 103.3529 cm^3
• 极化性: 40.67408 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.28
• LOG S: -3.02
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7