N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-[(2-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 563062
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: c1(C(=O)N2[C@H](CO)CCC2)c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC1=CCCCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1cn(Cc2ccccc2OC)cc(c1=O)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C28H35N3O5/c1-36-25-12-6-5-10-21(25)16-30-17-23(27(34)29-14-13-20-8-3-2-4-9-20)26(33)24(18-30)28(35)31-15-7-11-22(31)19-32/h5-6,8,10,12,17-18,22,32H,2-4,7,9,11,13-16,19H2,1H3,(H,29,34)/t22-/m0/s1
• InChIKey: SLRSMSXPODGSFZ-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-[(2-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-[(2-methoxyphenyl)methyl]-4-oxopyridine-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-5-{[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}-1-(2-methoxybenzyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.861701
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3060112
• LogD (pH = 7.4): 2.306012
• Log P: 2.306012
• 摩尔折射率: 139.2465 cm^3
• 极化性: 52.864063 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -6.05
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 8