N-{1-oxaspiro[4.4]nonan-3-yl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 765644
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NC1CC2(OC1)CCCC2
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C21H28N2O2/c1-13-6-7-14(2)20-19(13)17(15(3)22-20)10-18(24)23-16-11-21(25-12-16)8-4-5-9-21/h6-7,16,22H,4-5,8-12H2,1-3H3,(H,23,24)
• InChIKey: CQIGMTOZKKFQRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxaspiro[4.4]nonan-3-yl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{1-oxaspiro[4.4]nonan-3-yl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-1-oxaspiro[4.4]non-3-yl-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.828725
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5325906
• LogD (pH = 7.4): 3.5325906
• Log P: 3.5325906
• 摩尔折射率: 100.316 cm^3
• 极化性: 39.690765 Å^3
• 极化表面积: 54.12 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: 2
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.36
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 3