2-(2-amino-4-methyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 660591
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: N1(C(=O)Cc2sc(nc2C)N)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cc1sc(nc1C)N
• InChI: InChI=1S/C16H26N4O3S/c1-11-14(24-16(17)18-11)6-15(22)20-8-12(13(9-20)10-21)7-19-2-4-23-5-3-19/h12-13,21H,2-10H2,1H3,(H2,17,18)/t12-,13-/m1/s1
• InChIKey: MHOODTJTNARMFU-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4-methyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4-methyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[(2-amino-4-methyl-1,3-thiazol-5-yl)acetyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.401158
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8450856
• LogD (pH = 7.4): -1.3292556
• Log P: -1.1349245
• 摩尔折射率: 93.6842 cm^3
• 极化性: 35.758774 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: -1.37
• LOG S: -1.93
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 5