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

• ChemBase编号: 670799
• 分子式: C17H29N3O3S
• 平均质量: 355.49546
• 单一同位素质量: 355.1929628
• SMILES: c1(nc(sc1)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)c1csc(n1)C(C)C)C
• InChI: InChI=1S/C17H29N3O3S/c1-12(2)16-18-15(11-24-16)17(22)20-8-13(14(9-20)10-21)7-19(3)5-6-23-4/h11-14,21H,5-10H2,1-4H3/t13-,14-/m1/s1
• InChIKey: MQOXDQSDKOXCBY-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-isopropyl-1,3-thiazole-4-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(2-isopropyl-1,3-thiazol-4-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): -2.4784892
• LogD (pH = 7.4): -0.85696447
• Log P: 0.6897386
• 摩尔折射率: 96.3226 cm^3
• 极化性: 36.96348 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: -1.67
• LOG S: -1.68
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 8