(1s,4s)-4-{4-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine

• ChemBase编号: 350282
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(C(=O)N2[C@H](c3nc(no3)C3CC3)CCC2)nnn(c1)[C@H]1CC[C@@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCC[C@H]1c1onc(n1)C1CC1
• InChI: InChI=1S/C18H25N7O2/c19-12-5-7-13(8-6-12)25-10-14(21-23-25)18(26)24-9-1-2-15(24)17-20-16(22-27-17)11-3-4-11/h10-13,15H,1-9,19H2/t12-,13+,15-/m0/s1
• InChIKey: VTDSJUKVMDKEQF-GUTXKFCHSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{4-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• 别名: [cis-4-(4-{[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)cyclohexyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0206432
• LogD (pH = 7.4): -1.6392729
• Log P: 1.1842772
• 摩尔折射率: 110.025 cm^3
• 极化性: 37.02016 Å^3
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -2.23
• LOG S: -1.31
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 4