1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 830768
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N1CCC[C@H]1C(=O)N1CCOCC1)c([nH]2)C
• InChI: InChI=1S/C22H29N3O3/c1-14-11-15(2)21-18(12-14)17(16(3)23-21)13-20(26)25-6-4-5-19(25)22(27)24-7-9-28-10-8-24/h11-12,19,23H,4-10,13H2,1-3H3/t19-/m0/s1
• InChIKey: MCWMDWSESLNVJF-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2,5,7-trimethyl-3-{2-[(2S)-2-(morpholin-4-ylcarbonyl)pyrrolidin-1-yl]-2-oxoethyl}-1H-indole (non-preferred name)

理论计算性质

JChem

• Acid pKa: 16.85672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0942159
• LogD (pH = 7.4): 2.0942159
• Log P: 2.0942159
• 摩尔折射率: 109.3608 cm^3
• 极化性: 42.723515 Å^3
• 极化表面积: 65.64 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: 2.26
• LOG S: -3.93
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3