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

• ChemBase编号: 682523
• 分子式: C17H28N4O2S2
• 平均质量: 384.55982
• 单一同位素质量: 384.16536816
• SMILES: c1(nc(sc1)SC)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1csc(n1)SC
• InChI: InChI=1S/C17H28N4O2S2/c1-19-4-3-5-20(7-6-19)8-13-9-21(10-14(13)11-22)16(23)15-12-25-17(18-15)24-2/h12-14,22H,3-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: NCOFFOFUQKDHCS-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0160089
• LogD (pH = 7.4): -1.4439728
• Log P: 0.5896737
• 摩尔折射率: 104.7847 cm^3
• 极化性: 40.212555 Å^3
• 极化表面积: 59.91 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: -0.91
• LOG S: -2.54
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5