1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 715621
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: C1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)(CC1)C(=O)N
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)C1(CC1)C(=O)N)C
• InChI: InChI=1S/C20H28FN3O2/c1-14(2)17-13-24(19(26)20(8-9-20)18(22)25)11-3-10-23(17)12-15-4-6-16(21)7-5-15/h4-7,14,17H,3,8-13H2,1-2H3,(H2,22,25)
• InChIKey: GYRZVALXLGBRLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.119223
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3743356
• LogD (pH = 7.4): 1.399001
• Log P: 2.2159488
• 摩尔折射率: 98.8578 cm^3
• 极化性: 38.262985 Å^3
• 极化表面积: 66.64 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: 1.45
• LOG S: -3.07
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5