ethyl 2-{[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]amino}acetate

• ChemBase编号: 400101
• 分子式: C17H29N3O4
• 平均质量: 339.42986
• 单一同位素质量: 339.21580642
• SMILES: N1(C(CN(C(=O)NCC(=O)OCC)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C17H29N3O4/c1-4-24-16(22)9-18-17(23)19-8-7-15(21)20(10-13-5-6-13)14(11-19)12(2)3/h12-14H,4-11H2,1-3H3,(H,18,23)
• InChIKey: MGVPEWPBOLKTHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]amino}acetate
• IUPAC传统名: ethyl 2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepane-1-carbonylamino]acetate
• 别名: ethyl N-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 14.962088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5564072
• LogD (pH = 7.4): 0.55640775
• Log P: 0.5564078
• 摩尔折射率: 89.222 cm^3
• 极化性: 34.963715 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.38
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7