2,3-dimethyl-7-{[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}-1H-indole

• ChemBase编号: 688044
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1cccc2c1[nH]c(c2C)C)N1CCOCC1
• InChI: InChI=1S/C20H27N3O2/c1-14-15(2)21-19-16(5-3-6-17(14)19)13-23-8-4-7-18(23)20(24)22-9-11-25-12-10-22/h3,5-6,18,21H,4,7-13H2,1-2H3/t18-/m0/s1
• InChIKey: HTKQNRQRPKMNEO-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-{[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 2,3-dimethyl-7-{[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}-1H-indole
• 别名: 2,3-dimethyl-7-{[(2S)-2-(morpholin-4-ylcarbonyl)pyrrolidin-1-yl]methyl}-1H-indole (non-preferred name)

理论计算性质

JChem

• Acid pKa: 17.269344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5167777
• LogD (pH = 7.4): 1.2516142
• Log P: 2.2440333
• 摩尔折射率: 99.9391 cm^3
• 极化性: 39.44831 Å^3
• 极化表面积: 48.57 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: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.53
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3