N-({3-methyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide

• ChemBase编号: 412020
• 分子式: C27H28N4O3S
• 平均质量: 488.60122
• 单一同位素质量: 488.18821178
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C27H28N4O3S/c1-18-24(15-29-25(32)12-19-8-11-35-17-19)23-7-10-30(16-21(23)14-28-18)27(34)20-4-2-5-22(13-20)31-9-3-6-26(31)33/h2,4-5,8,11,13-14,17H,3,6-7,9-10,12,15-16H2,1H3,(H,29,32)
• InChIKey: BFWZWSHFBMIOCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-({3-methyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide
• 别名: N-({3-methyl-7-[3-(2-oxo-1-pyrrolidinyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.899957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6666604
• LogD (pH = 7.4): 1.8348006
• Log P: 1.8374739
• 摩尔折射率: 135.9057 cm^3
• 极化性: 51.232964 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -6.22
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6