N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 516009
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N[C@H]1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCC[C@H]1NC(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C20H28N2O2/c1-12-8-13(2)20-17(9-12)16(14(3)21-20)10-19(23)22-18-7-5-6-15(18)11-24-4/h8-9,15,18,21H,5-7,10-11H2,1-4H3,(H,22,23)/t15-,18-/m1/s1
• InChIKey: FACBSAGDZUHLRY-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.76
• LOG S: -3.95
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 2

JChem

• 摩尔折射率: 97.869 cm^3
• 极化性: 38.580994 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.950234
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3205729
• LogD (pH = 7.4): 3.3205729
• Log P: 3.3205729