(2S)-1-acetyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 326571
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1([C@H](C(=O)NCc2c3c(cnc2C)CNCC3)CCC1)C(=O)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H24N4O2/c1-11-15(14-5-6-18-8-13(14)9-19-11)10-20-17(23)16-4-3-7-21(16)12(2)22/h9,16,18H,3-8,10H2,1-2H3,(H,20,23)/t16-/m0/s1
• InChIKey: ZTLAXQWVPDOBBD-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-acetyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-acetyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrrolidine-2-carboxamide
• 别名: 1-acetyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.097049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8629074
• LogD (pH = 7.4): -2.3306696
• Log P: -0.8340575
• 摩尔折射率: 87.9539 cm^3
• 极化性: 33.861107 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.17
• LOG S: -0.52
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3