3-[(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 332203
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(C(=O)N2[C@H](c3nc(no3)CCOC)CCC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: COCCc1noc(n1)[C@@H]1CCCN1C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C19H24N4O4/c1-26-10-8-16-21-18(27-22-16)15-7-4-9-23(15)19(25)13-11-12-5-2-3-6-14(12)20-17(13)24/h11,15H,2-10H2,1H3,(H,20,24)/t15-/m0/s1
• InChIKey: ODERLWCPUXSDMI-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-({(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}carbonyl)-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.963261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9875931
• LogD (pH = 7.4): 0.98748636
• Log P: 0.98759484
• 摩尔折射率: 100.7783 cm^3
• 极化性: 37.189495 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.98
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 5