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

• ChemBase编号: 791460
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: n1c(C(=O)N[C@@H]2[C@H](CN(C(=O)COC)C2)C2CC2)scc1C(C)C
• Canonical SMILES: COCC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1scc(n1)C(C)C
• InChI: InChI=1S/C17H25N3O3S/c1-10(2)14-9-24-17(19-14)16(22)18-13-7-20(15(21)8-23-3)6-12(13)11-4-5-11/h9-13H,4-8H2,1-3H3,(H,18,22)/t12-,13+/m1/s1
• InChIKey: MFMYNFCHAVSMRL-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-(propan-2-yl)-1,3-thiazole-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-isopropyl-1,3-thiazole-2-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methoxyacetyl)pyrrolidin-3-yl]-4-isopropyl-1,3-thiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.470974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2255964
• LogD (pH = 7.4): 1.2255934
• Log P: 1.2255968
• 摩尔折射率: 91.5857 cm^3
• 极化性: 35.3371 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.33
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6