3-methyl-N-{[1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]methyl}but-2-enamide

• ChemBase编号: 354799
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(Cc2c3c(ncc2)cccc3)CC(CNC(=O)C=C(C)C)CC1
• Canonical SMILES: CC(=CC(=O)NCC1CCN(C1)Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C20H25N3O/c1-15(2)11-20(24)22-12-16-8-10-23(13-16)14-17-7-9-21-19-6-4-3-5-18(17)19/h3-7,9,11,16H,8,10,12-14H2,1-2H3,(H,22,24)
• InChIKey: VNERTLUMHUIZJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]methyl}but-2-enamide
• IUPAC传统名: 3-methyl-N-{[1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]methyl}but-2-enamide
• 别名: 3-methyl-N-{[1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]methyl}but-2-enamide

理论计算性质

JChem

• Acid pKa: 15.980726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.77331567
• LogD (pH = 7.4): 0.66934687
• Log P: 2.5461998
• 摩尔折射率: 98.069 cm^3
• 极化性: 39.020187 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.37
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5