(3E)-N-{[1-(quinolin-8-ylmethyl)pyrrolidin-3-yl]methyl}pent-3-enamide

• ChemBase编号: 647020
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(c2ncccc2ccc1)CN1CC(CNC(=O)C/C=C/C)CC1
• Canonical SMILES: C/C=C/CC(=O)NCC1CCN(C1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C20H25N3O/c1-2-3-9-19(24)22-13-16-10-12-23(14-16)15-18-7-4-6-17-8-5-11-21-20(17)18/h2-8,11,16H,9-10,12-15H2,1H3,(H,22,24)/b3-2+
• InChIKey: BYTBKSPNSXHAPX-NSCUHMNNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.903704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.89558387
• LogD (pH = 7.4): 0.6030503
• Log P: 2.387662
• 摩尔折射率: 98.4113 cm^3
• 极化性: 39.020504 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.29
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6