1,3-dimethyl-2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-1H-indole

• ChemBase编号: 727821
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(n(c2c(c1C)cccc2)C)C(=O)N1[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1c(C)c2c(n1C)cccc2)N1CCOCC1
• InChI: InChI=1S/C20H25N3O3/c1-14-15-6-3-4-7-16(15)21(2)18(14)20(25)23-9-5-8-17(23)19(24)22-10-12-26-13-11-22/h3-4,6-7,17H,5,8-13H2,1-2H3/t17-/m0/s1
• InChIKey: JOJZEOUMDLIFBK-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.971796
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5447448
• LogD (pH = 7.4): 1.544745
• Log P: 1.544745
• 摩尔折射率: 99.8927 cm^3
• 极化性: 38.911034 Å^3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.37
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 2