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

• ChemBase编号: 496287
• 分子式: C15H23N3O3S2
• 平均质量: 357.49142
• 单一同位素质量: 357.11808361
• SMILES: c1(nc(sc1)SC)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C15H23N3O3S2/c1-22-15-16-13(10-23-15)14(20)18-7-11(12(8-18)9-19)6-17-2-4-21-5-3-17/h10-12,19H,2-9H2,1H3/t11-,12-/m1/s1
• InChIKey: XIYUFRYZCDULFT-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]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): -1.0835793
• LogD (pH = 7.4): 0.30682865
• Log P: 0.46409392
• 摩尔折射率: 92.9437 cm^3
• 极化性: 35.743652 Å^3
• 极化表面积: 65.9 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: 1
• Log P: -1.43
• LOG S: -1.9
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5