[(3R,4R)-1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 720945
• 分子式: C18H30N4O3S
• 平均质量: 382.5208
• 单一同位素质量: 382.20386184
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2C[C@H](O[C@H](C2)C)C)c(nc(s1)N)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1sc(nc1CC)N
• InChI: InChI=1S/C18H30N4O3S/c1-4-15-16(26-18(19)20-15)17(24)22-8-13(14(9-22)10-23)7-21-5-11(2)25-12(3)6-21/h11-14,23H,4-10H2,1-3H3,(H2,19,20)/t11-,12+,13-,14-/m1/s1
• InChIKey: PEDXXSNZFDYSCL-XJFOESAGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.269722
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7779425
• LogD (pH = 7.4): -0.06692422
• Log P: 0.41859597
• 摩尔折射率: 103.0973 cm^3
• 极化性: 39.230633 Å^3
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.56
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 5