N-cyclopropyl-3-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}propanamide

• ChemBase编号: 832139
• 分子式: C21H32FN3O
• 平均质量: 361.4966832
• 单一同位素质量: 361.25294088
• SMILES: N1(C(CN(CCC(=O)NC2CC2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: O=C(NC1CC1)CCN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H32FN3O/c1-16(2)20-15-24(13-10-21(26)23-19-8-9-19)11-3-12-25(20)14-17-4-6-18(22)7-5-17/h4-7,16,19-20H,3,8-15H2,1-2H3,(H,23,26)
• InChIKey: UNIBNEDBPSOTGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}propanamide
• 别名: N-cyclopropyl-3-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.926797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.031359
• LogD (pH = 7.4): 0.31418893
• Log P: 2.8657882
• 摩尔折射率: 103.8611 cm^3
• 极化性: 40.40141 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.97
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7