N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 431068
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCCC12N(CCC1)CCC2
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCCC12CCCN2CCC1
• InChI: InChI=1S/C22H31N3O/c1-15-6-7-16(2)21-20(15)18(17(3)24-21)14-19(26)23-11-10-22-8-4-12-25(22)13-5-9-22/h6-7,24H,4-5,8-14H2,1-3H3,(H,23,26)
• InChIKey: YUAIIXTYHZMWID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(hexahydropyrrolizin-7a-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[2-(tetrahydro-1H-pyrrolizin-7a(5H)-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.13625
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.2545636
• LogD (pH = 7.4): 0.40444902
• Log P: 3.2266285
• 摩尔折射率: 107.9294 cm^3
• 极化性: 42.394173 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.55
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5