N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 865382
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c1(C(=O)NCCN2CC(CC2)c2ccccc2)cc2c(nc1)CCCC2
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C22H27N3O/c26-22(20-14-18-8-4-5-9-21(18)24-15-20)23-11-13-25-12-10-19(16-25)17-6-2-1-3-7-17/h1-3,6-7,14-15,19H,4-5,8-13,16H2,(H,23,26)
• InChIKey: XOJYLWWKZAXGGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.168269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3021467
• LogD (pH = 7.4): 2.098612
• Log P: 3.0792787
• 摩尔折射率: 105.0613 cm^3
• 极化性: 40.118557 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: 3.34
• LOG S: -4.6
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5