2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 610074
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)CN1C[C@@H](O[C@@H](C1)C)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)CC(=O)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C20H29N3O2/c1-12-6-17(20-18(7-12)15(4)16(5)22-20)8-21-19(24)11-23-9-13(2)25-14(3)10-23/h6-7,13-14,22H,8-11H2,1-5H3,(H,21,24)/t13-,14+
• InChIKey: ULBADOLCZHRZAA-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• 别名: 2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.756714
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9412495
• LogD (pH = 7.4): 2.7204323
• Log P: 2.749175
• 摩尔折射率: 101.6349 cm^3
• 极化性: 40.10293 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.28
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 4