1,7-dimethyl-2-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-indole

• ChemBase编号: 670002
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1[C@H](c2nc(no2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)N1CCC[C@H]1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C23H22N4O2/c1-15-8-6-11-17-14-19(26(2)20(15)17)23(28)27-13-7-12-18(27)22-24-21(25-29-22)16-9-4-3-5-10-16/h3-6,8-11,14,18H,7,12-13H2,1-2H3/t18-/m0/s1
• InChIKey: QYSMTRCXLGUFLK-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-2-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-indole
• IUPAC传统名: 1,7-dimethyl-2-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]indole
• 别名: 1,7-dimethyl-2-{[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5700545
• LogD (pH = 7.4): 4.5700545
• Log P: 4.5700545
• 摩尔折射率: 123.0848 cm^3
• 极化性: 43.519962 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 2.92
• LOG S: -4.51
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3