N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase编号: 762880
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCC(N1Cc2c(CC1)cccc2)(C)C
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)NCC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C19H26N4O3/c1-19(2,23-10-9-13-5-3-4-6-14(13)11-23)12-20-17(25)15-7-8-16(24)22-18(26)21-15/h3-6,15H,7-12H2,1-2H3,(H,20,25)(H2,21,22,24,26)
• InChIKey: MKIVWKJSIVJFAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.595452
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9361842
• LogD (pH = 7.4): -0.16263098
• Log P: 0.6622844
• 摩尔折射率: 98.0476 cm^3
• 极化性: 37.901325 Å^3
• 极化表面积: 90.54 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: 3
• Log P: 0.83
• LOG S: -2.52
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4