1-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide

• ChemBase编号: 681159
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C1(C(=O)N2CC(CN(Cc3ccccc3)CC2)O)(CC1)C(=O)N
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C1(CC1)C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C17H23N3O3/c18-15(22)17(6-7-17)16(23)20-9-8-19(11-14(21)12-20)10-13-4-2-1-3-5-13/h1-5,14,21H,6-12H2,(H2,18,22)
• InChIKey: DSGVENMVWDLCRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide
• 别名: 1-[(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)carbonyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.478659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9843899
• LogD (pH = 7.4): -0.3185791
• Log P: 0.07888207
• 摩尔折射率: 86.3241 cm^3
• 极化性: 33.702156 Å^3
• 极化表面积: 86.87 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: 4
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.06
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 4