N-({7-[4-(4-fluorophenyl)-4-oxobutanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 401898
• 分子式: C26H31FN4O3
• 平均质量: 466.5477432
• 单一同位素质量: 466.23801909
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)Cc2c(c(CNC(=O)CN3CCCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(CN1CCCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C26H31FN4O3/c1-18-23(15-29-25(33)17-30-11-2-3-12-30)22-10-13-31(16-20(22)14-28-18)26(34)9-8-24(32)19-4-6-21(27)7-5-19/h4-7,14H,2-3,8-13,15-17H2,1H3,(H,29,33)
• InChIKey: ROTUFHKDSQKJLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.778862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2539812
• LogD (pH = 7.4): 0.56013227
• Log P: 1.0588379
• 摩尔折射率: 128.4301 cm^3
• 极化性: 48.77793 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.71
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8