1-(2,3-dihydro-1H-inden-2-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 588018
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(c2ncccn2)CC(C(=O)O)CN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)c1ncccn1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H22N4O2/c24-18(25)16-12-22(17-10-14-4-1-2-5-15(14)11-17)8-9-23(13-16)19-20-6-3-7-21-19/h1-7,16-17H,8-13H2,(H,24,25)
• InChIKey: ZAAVBQYZIMLJFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-pyrimidin-2-yl-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3130727
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.26884586
• LogD (pH = 7.4): -0.27000105
• Log P: -0.26731637
• 摩尔折射率: 96.3353 cm^3
• 极化性: 36.274654 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -6.26
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3