1-methyl-6-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-1H-indole

• ChemBase编号: 851445
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)c2cc3n(ccc3cc2)C)[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1ccc2c(c1)n(C)cc2)N1CCOCC1
• InChI: InChI=1S/C19H23N3O3/c1-20-8-6-14-4-5-15(13-17(14)20)18(23)22-7-2-3-16(22)19(24)21-9-11-25-12-10-21/h4-6,8,13,16H,2-3,7,9-12H2,1H3/t16-/m0/s1
• InChIKey: ZUDYBAYIPYIVKX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-1H-indole
• IUPAC传统名: 1-methyl-6-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]indole
• 别名: 1-methyl-6-{[(2S)-2-(4-morpholinylcarbonyl)-1-pyrrolidinyl]carbonyl}-1H-indole (non-preferred name)

理论计算性质

JChem

• Acid pKa: 18.973629
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1113224
• LogD (pH = 7.4): 1.1113224
• Log P: 1.1113224
• 摩尔折射率: 94.974 cm^3
• 极化性: 37.142376 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: 0.22
• LOG S: -3.19
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 2