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

• ChemBase编号: 723442
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c1(C(=O)N2[C@H](C(=O)N3CCCCC3)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]1C(=O)N1CCCCC1
• InChI: InChI=1S/C19H30N6O2/c20-14-6-8-15(9-7-14)25-13-16(21-22-25)18(26)24-12-4-5-17(24)19(27)23-10-2-1-3-11-23/h13-15,17H,1-12,20H2/t14-,15+,17-/m0/s1
• InChIKey: CMDRNHIMQMTOHD-UXLLHSPISA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{4-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• 别名: [cis-4-(4-{[(2S)-2-(piperidin-1-ylcarbonyl)pyrrolidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)cyclohexyl]amine (non-preferred name)

理论计算性质

JChem

• Acid pKa: 19.018631
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4316468
• LogD (pH = 7.4): -2.1448948
• Log P: 0.5962557
• 摩尔折射率: 113.2879 cm^3
• 极化性: 39.07937 Å^3
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.24
• LOG S: -2.18
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 3