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

• ChemBase编号: 642882
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(C(=O)N2C(c3noc(c3)C(C)C)CCC2)nnn(c1)[C@H]1CC[C@@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C19H28N6O2/c1-12(2)18-10-15(22-27-18)17-4-3-9-24(17)19(26)16-11-25(23-21-16)14-7-5-13(20)6-8-14/h10-14,17H,3-9,20H2,1-2H3/t13-,14+,17?
• InChIKey: UZQOSQGXFLGZRJ-VMZNBEPHSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-(4-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{4-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• 别名: [cis-4-(4-{[2-(5-isopropylisoxazol-3-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1428596
• LogD (pH = 7.4): -0.8561068
• Log P: 1.8850437
• 摩尔折射率: 113.1234 cm^3
• 极化性: 38.573048 Å^3
• 极化表面积: 103.07 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: 6
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.75
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 4