N-[(3R,4S)-4-cyclopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 467881
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(nc(sc1)C)C(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1csc(n1)C
• InChI: InChI=1S/C15H22N4O2S/c1-9-17-13(8-22-9)15(21)18-12-6-19(7-14(20)16-2)5-11(12)10-3-4-10/h8,10-12H,3-7H2,1-2H3,(H,16,20)(H,18,21)/t11-,12+/m1/s1
• InChIKey: HEDYTCKTXGCLFM-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylamino)-2-oxoethyl]-3-pyrrolidinyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.54684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7043079
• LogD (pH = 7.4): -0.32722762
• Log P: -0.17598142
• 摩尔折射率: 84.4632 cm^3
• 极化性: 32.469578 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -2.96
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5