N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 746026
• 分子式: C16H25N3OS
• 平均质量: 307.4542
• 单一同位素质量: 307.17183344
• SMILES: n1c(c(sc1)CCC(=O)N[C@@H]1[C@H](NC2CCCC2)CC1)C
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCC1)CCc1scnc1C
• InChI: InChI=1S/C16H25N3OS/c1-11-15(21-10-17-11)8-9-16(20)19-14-7-6-13(14)18-12-4-2-3-5-12/h10,12-14,18H,2-9H2,1H3,(H,19,20)/t13-,14+/m1/s1
• InChIKey: HASDHQZRJAWXDO-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.473921
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3012595
• LogD (pH = 7.4): -0.50070447
• Log P: 1.9105287
• 摩尔折射率: 84.4425 cm^3
• 极化性: 33.241383 Å^3
• 极化表面积: 54.02 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: 2
• Log P: 0.9
• LOG S: -2.21
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6