2-(methoxymethyl)-6-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]pyridine

• ChemBase编号: 409177
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(C(=O)c2nc(COC)ccc2)C(c2c(C)cccc2)CCC1
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C19H22N2O2/c1-14-7-3-4-9-16(14)18-11-6-12-21(18)19(22)17-10-5-8-15(20-17)13-23-2/h3-5,7-10,18H,6,11-13H2,1-2H3
• InChIKey: GYXWZRSHZKUDPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-6-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]pyridine
• IUPAC传统名: 2-(methoxymethyl)-6-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]pyridine
• 别名: 2-(methoxymethyl)-6-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1001232
• LogD (pH = 7.4): 3.100124
• Log P: 3.100124
• 摩尔折射率: 90.3108 cm^3
• 极化性: 34.630623 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.97
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4