6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 755356
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: N1(c2ncc(C(=O)N(Cc3nc4c(cc3)cccc4)C)cc2)CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)c1ccc(cn1)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C23H26N4O2/c1-26(15-20-9-7-18-5-3-4-6-21(18)25-20)23(28)19-8-10-22(24-13-19)27-12-11-17(14-27)16-29-2/h3-10,13,17H,11-12,14-16H2,1-2H3
• InChIKey: BXYAYNTUZWCCLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 6-[3-(methoxymethyl)-1-pyrrolidinyl]-N-methyl-N-(2-quinolinylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6472545
• LogD (pH = 7.4): 2.73717
• Log P: 2.7384417
• 摩尔折射率: 114.1204 cm^3
• 极化性: 44.310085 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -5.06
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5