2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-3-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 655770
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C27H35N3O2/c1-4-24-26(25(31)18-20(3)30(24)19-23-12-9-15-28(23)5-2)27(32)29-16-13-22(14-17-29)21-10-7-6-8-11-21/h6-8,10-11,13,18,23H,4-5,9,12,14-17,19H2,1-3H3
• InChIKey: DXABLIDNFTXERN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-3-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyridin-4-one
• 别名: 2-ethyl-1-[(1-ethyl-2-pyrrolidinyl)methyl]-6-methyl-3-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)carbonyl]-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8550794
• LogD (pH = 7.4): 2.5852203
• Log P: 3.8123875
• 摩尔折射率: 134.2237 cm^3
• 极化性: 50.122402 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.56
• LOG S: -3.87
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4