(1s,4s)-4-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}cyclohexan-1-ol

• ChemBase编号: 618283
• 分子式: C22H33FN2O2
• 平均质量: 376.5080232
• 单一同位素质量: 376.25260653
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H33FN2O2/c1-16(2)21-15-25(22(27)18-6-10-20(26)11-7-18)13-3-12-24(21)14-17-4-8-19(23)9-5-17/h4-5,8-9,16,18,20-21,26H,3,6-7,10-15H2,1-2H3/t18-,20+,21?
• InChIKey: XBTIPTGDNOGTIC-NLPULJSOSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}cyclohexan-1-ol
• 别名: cis-4-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60316074
• LogD (pH = 7.4): 2.3771708
• Log P: 3.222172
• 摩尔折射率: 106.2899 cm^3
• 极化性: 41.339657 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.74
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4