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

• ChemBase编号: 455685
• 分子式: C17H29N3O2S
• 平均质量: 339.49606
• 单一同位素质量: 339.19804818
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C17H29N3O2S/c1-6-19(5)7-13-8-20(9-14(13)10-21)17(22)15-12(4)18-16(23-15)11(2)3/h11,13-14,21H,6-10H2,1-5H3/t13-,14-/m1/s1
• InChIKey: SPDZEHDZHXEYGZ-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4083078
• LogD (pH = 7.4): -1.107041
• Log P: 0.9714813
• 摩尔折射率: 94.7753 cm^3
• 极化性: 36.16672 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.11
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6