(2S)-2-amino-1-{6-methyl-5-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}propan-1-one

• ChemBase编号: 462042
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(nc(on1)CN1CCCCC1)c1c2c(CN(C(=O)[C@@H](N)C)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)CN1CCCCC1)C)[C@@H](N)C
• InChI: InChI=1S/C20H28N6O2/c1-13(21)20(27)26-9-6-16-15(11-26)10-22-14(2)18(16)19-23-17(28-24-19)12-25-7-4-3-5-8-25/h10,13H,3-9,11-12,21H2,1-2H3/t13-/m0/s1
• InChIKey: ZVXGOJJSLUHFSR-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-{6-methyl-5-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}propan-1-one
• IUPAC传统名: (2S)-2-amino-1-{6-methyl-5-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl}propan-1-one
• 别名: (2S)-1-[6-methyl-5-[5-(1-piperidinylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2,7-naphthyridin-2(1H)-yl]-1-oxo-2-propanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.3

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7683523
• LogD (pH = 7.4): -0.4426773
• Log P: 0.9015639
• 摩尔折射率: 118.5086 cm^3
• 极化性: 41.488186 Å^3
• 极化表面积: 101.38 Å^2