N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 316467
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: N1(C[C@@H]([C@@H](NC(=O)Cc2nc(sc2)C)C1)C1CC1)CC1CCC1
• Canonical SMILES: O=C(Cc1csc(n1)C)N[C@H]1CN(C[C@@H]1C1CC1)CC1CCC1
• InChI: InChI=1S/C18H27N3OS/c1-12-19-15(11-23-12)7-18(22)20-17-10-21(8-13-3-2-4-13)9-16(17)14-5-6-14/h11,13-14,16-17H,2-10H2,1H3,(H,20,22)/t16-,17+/m1/s1
• InChIKey: QBKBZXYCKIKXOM-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[(3R*,4S*)-1-(cyclobutylmethyl)-4-cyclopropyl-3-pyrrolidinyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.352298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2794324
• LogD (pH = 7.4): -0.09228109
• Log P: 2.134613
• 摩尔折射率: 92.2541 cm^3
• 极化性: 36.195377 Å^3
• 极化表面积: 45.23 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: 1.95
• LOG S: -3.3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6