1-(6-aminohexanoyl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 328241
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: N1(C(CN(C(=O)CCCCCN)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: NCCCCCC(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H32FN3O2/c1-16(2)19-15-24(20(26)6-4-3-5-12-23)13-11-21(27)25(19)14-17-7-9-18(22)10-8-17/h7-10,16,19H,3-6,11-15,23H2,1-2H3
• InChIKey: ANLJPKKVDRFLNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-aminohexanoyl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(6-aminohexanoyl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-(6-aminohexanoyl)-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): -0.76111734
• LogD (pH = 7.4): -0.34133676
• Log P: 2.2628713
• 摩尔折射率: 104.9494 cm^3
• 极化性: 40.822628 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.93
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 8