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

• ChemBase编号: 534632
• 分子式: C21H36N6O
• 平均质量: 388.55014
• 单一同位素质量: 388.2950598
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C21H36N6O/c1-15(2)20-14-26(11-3-10-25(20)12-16-4-5-16)21(28)19-13-27(24-23-19)18-8-6-17(22)7-9-18/h13,15-18,20H,3-12,14,22H2,1-2H3/t17-,18+,20?
• InChIKey: KPGVAIBIMYUILZ-UFRUDQCGSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{4-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• 别名: [cis-4-(4-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-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): -4.3325386
• LogD (pH = 7.4): -2.5832865
• Log P: 2.0014699
• 摩尔折射率: 122.4313 cm^3
• 极化性: 43.040257 Å^3
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.72
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5