[(3R,4R)-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 359356
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1)C
• InChI: InChI=1S/C16H26N4O3S/c1-11-14(24-16(17-2)18-11)15(22)20-8-12(13(9-20)10-21)7-19-3-5-23-6-4-19/h12-13,21H,3-10H2,1-2H3,(H,17,18)/t12-,13-/m1/s1
• InChIKey: RNSRBRCEMROGIF-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.278427
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4075878
• LogD (pH = 7.4): -0.98586506
• Log P: -0.81338584
• 摩尔折射率: 95.1262 cm^3
• 极化性: 35.57045 Å^3
• 极化表面积: 77.93 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: -2.18
• LOG S: -1.23
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 5