N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 575280
• 分子式: C29H37N3O4
• 平均质量: 491.62178
• 单一同位素质量: 491.27840668
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: Cc1ccc(cc1)OCc1c(C(=O)NC[C@H]2C[C@H]3C[C@@H]2C=C3)c(=O)cc(n1CCN1CCOCC1)C
• InChI: InChI=1S/C29H37N3O4/c1-20-3-7-25(8-4-20)36-19-26-28(29(34)30-18-24-17-22-5-6-23(24)16-22)27(33)15-21(2)32(26)10-9-31-11-13-35-14-12-31/h3-8,15,22-24H,9-14,16-19H2,1-2H3,(H,30,34)/t22-,23+,24-/m1/s1
• InChIKey: VBLCJAQLTORFRO-TZRRMPRUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxopyridine-3-carboxamide
• 别名: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-6-methyl-2-[(4-methylphenoxy)methyl]-1-[2-(4-morpholinyl)ethyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.253425
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.514529
• LogD (pH = 7.4): 3.0692554
• Log P: 3.083834
• 摩尔折射率: 144.8365 cm^3
• 极化性: 54.28134 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 2.62
• LOG S: -4.8
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 9