2-{[(2H-1,3-benzodioxol-5-ylmethyl)(cyclopropyl)amino]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 731489
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: c1(c(CN(C2CC2)Cc2cc3c(OCO3)cc2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN(C1CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N2O4/c21-18(22)14-2-1-7-19-15(14)10-20(13-4-5-13)9-12-3-6-16-17(8-12)24-11-23-16/h1-3,6-8,13H,4-5,9-11H2,(H,21,22)
• InChIKey: GRUZDQZSUMCUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2H-1,3-benzodioxol-5-ylmethyl)(cyclopropyl)amino]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[(2H-1,3-benzodioxol-5-ylmethyl)(cyclopropyl)amino]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[(1,3-benzodioxol-5-ylmethyl)(cyclopropyl)amino]methyl}nicotinic acid

理论计算性质

JChem

• 极化性: 33.83188 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.227265
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.40150493
• LogD (pH = 7.4): -0.7932748
• Log P: -0.39849573
• 摩尔折射率: 86.7685 cm^3

Provided by Chembridge

• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.31