N-[(3S,4R)-1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 816360
• 分子式: C17H27ClN4OS
• 平均质量: 370.94048
• 单一同位素质量: 370.15941018
• SMILES: n1c(sc(c1Cl)CN1C[C@@H](NC(=O)C)[C@@H](C1)CCC)N1CCCC1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C17H27ClN4OS/c1-3-6-13-9-21(10-14(13)19-12(2)23)11-15-16(18)20-17(24-15)22-7-4-5-8-22/h13-14H,3-11H2,1-2H3,(H,19,23)/t13-,14-/m1/s1
• InChIKey: XXKONCUWGKJFOK-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-4-propylpyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.631973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2321644
• LogD (pH = 7.4): 2.795878
• Log P: 3.0667136
• 摩尔折射率: 100.4808 cm^3
• 极化性: 38.280846 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.03
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6