4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2-methoxypyridine

• ChemBase编号: 317653
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C(=O)c2cc(ncc2)OC)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)c1ccnc(c1)OC)OC
• InChI: InChI=1S/C19H22N2O4/c1-23-15-4-5-17(24-2)16(11-15)14-7-9-21(12-14)19(22)13-6-8-20-18(10-13)25-3/h4-6,8,10-11,14H,7,9,12H2,1-3H3
• InChIKey: LMVGHDRGYZQWOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2-methoxypyridine
• IUPAC传统名: 4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2-methoxypyridine
• 别名: 4-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-2-methoxypyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0795584
• LogD (pH = 7.4): 2.0795834
• Log P: 2.079584
• 摩尔折射率: 94.5836 cm^3
• 极化性: 36.063522 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.69
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5