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

• ChemBase编号: 795004
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(nc(sc1)CCC)C(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CC(=O)NC
• Canonical SMILES: CCCc1scc(n1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)NC
• InChI: InChI=1S/C17H26N4O2S/c1-3-4-16-19-14(10-24-16)17(23)20-13-8-21(9-15(22)18-2)7-12(13)11-5-6-11/h10-13H,3-9H2,1-2H3,(H,18,22)(H,20,23)/t12-,13+/m1/s1
• InChIKey: KRVOSYKYABBSAW-OLZOCXBDSA-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-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylamino)-2-oxoethyl]-3-pyrrolidinyl}-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.523301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.55724245
• LogD (pH = 7.4): 0.8184762
• Log P: 0.96912307
• 摩尔折射率: 93.6911 cm^3
• 极化性: 36.132816 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.77
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7