1-(2,3-dihydro-1H-inden-2-yl)-4-[(propan-2-yl)carbamoyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 860678
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1CC(C(=O)O)CN(C2Cc3c(C2)cccc3)CC1)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CCN(CC(C1)C(=O)O)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C19H27N3O3/c1-13(2)20-19(25)22-8-7-21(11-16(12-22)18(23)24)17-9-14-5-3-4-6-15(14)10-17/h3-6,13,16-17H,7-12H2,1-2H3,(H,20,25)(H,23,24)
• InChIKey: HAULEHVRPNCSGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(propan-2-yl)carbamoyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(isopropylcarbamoyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(isopropylamino)carbonyl]-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7153037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0228823
• LogD (pH = 7.4): -1.0285355
• Log P: -1.0191944
• 摩尔折射率: 96.2385 cm^3
• 极化性: 37.047634 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.9
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3