4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-{[(1s,4s)-4-aminocyclohexyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 776425
• 分子式: C22H34FN3O
• 平均质量: 375.5232632
• 单一同位素质量: 375.26859094
• SMILES: N1(C(=O)CCN(CC1C(C)C)C[C@@H]1CC[C@H](N)CC1)Cc1ccc(F)cc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H34FN3O/c1-16(2)21-15-25(13-17-5-9-20(24)10-6-17)12-11-22(27)26(21)14-18-3-7-19(23)8-4-18/h3-4,7-8,16-17,20-21H,5-6,9-15,24H2,1-2H3/t17-,20+,21?
• InChIKey: AQSJBMKWRXQKQH-MUDSECEASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-{[(1s,4s)-4-aminocyclohexyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-{[(1s,4s)-4-aminocyclohexyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[(cis-4-aminocyclohexyl)methyl]-4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1800706
• LogD (pH = 7.4): -1.4574282
• Log P: 3.1659784
• 摩尔折射率: 107.7341 cm^3
• 极化性: 42.242992 Å^3
• 极化表面积: 49.57 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: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.79
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5