[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 735150
• 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(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(c1)sc(n2)C)C
• InChI: InChI=1S/C19H27N3O3S/c1-13-20-17-5-4-14(8-18(17)26-13)19(24)22-10-15(16(11-22)12-23)9-21(2)6-7-25-3/h4-5,8,15-16,23H,6-7,9-12H2,1-3H3/t15-,16-/m1/s1
• InChIKey: WGRCFEJDHUNNQZ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6269805
• LogD (pH = 7.4): -1.004911
• Log P: 0.5417993
• 摩尔折射率: 103.3555 cm^3
• 极化性: 40.745907 Å^3
• 极化表面积: 65.9 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: 1
• Log P: -1.24
• LOG S: -2.2
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7