N-[(2S,4R,6S)-2-(2,3-dimethyl-1H-indol-7-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide

• ChemBase编号: 602623
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: c12[nH]c(c(c1cccc2[C@H]1O[C@H](C[C@H](C1)NC(=O)C)CC(C)C)C)C
• Canonical SMILES: CC(C[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1cccc2c1[nH]c(c2C)C)C
• InChI: InChI=1S/C21H30N2O2/c1-12(2)9-17-10-16(23-15(5)24)11-20(25-17)19-8-6-7-18-13(3)14(4)22-21(18)19/h6-8,12,16-17,20,22H,9-11H2,1-5H3,(H,23,24)/t16-,17+,20+/m1/s1
• InChIKey: BXQVVVGQFVWTBM-UWVAXJGDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-(2,3-dimethyl-1H-indol-7-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-(2,3-dimethyl-1H-indol-7-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6S*)-2-(2,3-dimethyl-1H-indol-7-yl)-6-isobutyltetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.094507
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.421244
• LogD (pH = 7.4): 3.421244
• Log P: 3.421244
• 摩尔折射率: 101.4907 cm^3
• 极化性: 40.5039 Å^3
• 极化表面积: 54.12 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: 2
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.28
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 4