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

• ChemBase编号: 468263
• 分子式: C16H27N3O3S
• 平均质量: 341.46888
• 单一同位素质量: 341.17731274
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCOC)C)c(nc(s1)C)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1sc(nc1C)C)C
• InChI: InChI=1S/C16H27N3O3S/c1-11-15(23-12(2)17-11)16(21)19-8-13(14(9-19)10-20)7-18(3)5-6-22-4/h13-14,20H,5-10H2,1-4H3/t13-,14-/m1/s1
• InChIKey: XYIKMTKZUCBPCX-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}-3-pyrrolidinyl)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): -3.8441398
• LogD (pH = 7.4): -2.2225285
• Log P: -0.6758243
• 摩尔折射率: 91.8688 cm^3
• 极化性: 35.054382 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: -2.09
• LOG S: -1.22
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7