benzyl N-(1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}pyrrolidin-3-yl)carbamate

• ChemBase编号: 361999
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: n1c(N2CC(NC(=O)OCc3ccccc3)CC2)cc(c2c1[nH]cc2)Cl
• Canonical SMILES: O=C(NC1CCN(C1)c1cc(Cl)c2c(n1)[nH]cc2)OCc1ccccc1
• InChI: InChI=1S/C19H19ClN4O2/c20-16-10-17(23-18-15(16)6-8-21-18)24-9-7-14(11-24)22-19(25)26-12-13-4-2-1-3-5-13/h1-6,8,10,14H,7,9,11-12H2,(H,21,23)(H,22,25)
• InChIKey: BFAVEPAJYRFKMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-(1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}pyrrolidin-3-yl)carbamate
• IUPAC传统名: benzyl N-(1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}pyrrolidin-3-yl)carbamate
• 别名: benzyl [1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]carbamate

理论计算性质

JChem

• Acid pKa: 13.762585
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7896695
• LogD (pH = 7.4): 3.8414679
• Log P: 3.8421724
• 摩尔折射率: 100.6835 cm^3
• 极化性: 38.809994 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.8
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5