[(3R,4R)-1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 580452
• 分子式: C16H27ClN4O2S
• 平均质量: 374.92918
• 单一同位素质量: 374.1543248
• SMILES: n1c(sc(c1Cl)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1)N(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C16H27ClN4O2S/c1-19(2)16-18-15(17)14(24-16)10-21-8-12(13(9-21)11-22)7-20-3-5-23-6-4-20/h12-13,22H,3-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: XZPANBOALGUWFT-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.009157
• LogD (pH = 7.4): 0.24920967
• Log P: 1.1581359
• 摩尔折射率: 100.3065 cm^3
• 极化性: 38.09148 Å^3
• 极化表面积: 52.07 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: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -0.27
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 6