(1R)-2-(1H-indol-3-yl)-1-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethan-1-amine

• ChemBase编号: 841544
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(nc(on1)[C@@H](Cc1c[nH]c2c1cccc2)N)c1c2c(cnc1C)CNCC2
• Canonical SMILES: N[C@@H](c1onc(n1)c1c(C)ncc2c1CCNC2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H22N6O/c1-12-19(16-6-7-23-9-14(16)11-24-12)20-26-21(28-27-20)17(22)8-13-10-25-18-5-3-2-4-15(13)18/h2-5,10-11,17,23,25H,6-9,22H2,1H3/t17-/m1/s1
• InChIKey: PXKQHLNDZGLXHM-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-2-(1H-indol-3-yl)-1-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethan-1-amine
• IUPAC传统名: (1R)-2-(1H-indol-3-yl)-1-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine
• 别名: (1R)-2-(1H-indol-3-yl)-1-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine

理论计算性质

JChem

• Acid pKa: 17.038946
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.621044
• LogD (pH = 7.4): 0.47007936
• Log P: 2.2644103
• 摩尔折射率: 119.0772 cm^3
• 极化性: 42.768353 Å^3
• 极化表面积: 105.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.24
• LOG S: -2.83
• 极化表面积: 105.65 Å^2
• 可自由旋转的化学键: 4