2-methoxy-N-{[1-(quinolin-8-ylmethyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 715920
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c2ncccc2ccc1)CN1CC(CNC(=O)COC)CC1
• Canonical SMILES: COCC(=O)NCC1CCN(C1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C18H23N3O2/c1-23-13-17(22)20-10-14-7-9-21(11-14)12-16-5-2-4-15-6-3-8-19-18(15)16/h2-6,8,14H,7,9-13H2,1H3,(H,20,22)
• InChIKey: WLNLDKRMLGLQPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[1-(quinolin-8-ylmethyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-methoxy-N-{[1-(quinolin-8-ylmethyl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-methoxy-N-{[1-(quinolin-8-ylmethyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.340485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2974567
• LogD (pH = 7.4): -0.79882234
• Log P: 0.9857889
• 摩尔折射率: 89.9192 cm^3
• 极化性: 36.224346 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 0.52
• LOG S: -1.93
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6