[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 577310
• 分子式: C18H31N3O3S
• 平均质量: 369.52204
• 单一同位素质量: 369.20861287
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C18H31N3O3S/c1-12(2)17-19-13(3)16(25-17)18(23)21-9-14(15(10-21)11-22)8-20(4)6-7-24-5/h12,14-15,22H,6-11H2,1-5H3/t14-,15-/m1/s1
• InChIKey: YMDHAFZIDWHRGZ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6005833
• LogD (pH = 7.4): -0.979006
• Log P: 0.5676978
• 摩尔折射率: 101.0702 cm^3
• 极化性: 38.72018 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.21
• LOG S: -2.17
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 8