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

• ChemBase编号: 521222
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C17H27N3O3S/c1-2-3-16-18-15(12-24-16)17(22)20-9-13(14(10-20)11-21)8-19-4-6-23-7-5-19/h12-14,21H,2-11H2,1H3/t13-,14-/m1/s1
• InChIKey: BGNOOWHHWZSXOX-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1350913
• LogD (pH = 7.4): 0.26023796
• Log P: 0.41979602
• 摩尔折射率: 94.3801 cm^3
• 极化性: 36.246998 Å^3
• 极化表面积: 65.9 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: -1.05
• LOG S: -2.19
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6