1-(2-methylpropyl)-5-oxo-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 788539
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)CC(C(=O)NCc2cc3c4c([nH]c3cc2)CCCC4)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2)C
• InChI: InChI=1S/C22H29N3O2/c1-14(2)12-25-13-16(10-21(25)26)22(27)23-11-15-7-8-20-18(9-15)17-5-3-4-6-19(17)24-20/h7-9,14,16,24H,3-6,10-13H2,1-2H3,(H,23,27)
• InChIKey: SKVUOPUUGVUIQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-5-oxo-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methylpropyl)-5-oxo-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-isobutyl-5-oxo-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.782319
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7233384
• LogD (pH = 7.4): 2.7233384
• Log P: 2.7233384
• 摩尔折射率: 106.9164 cm^3
• 极化性: 42.114433 Å^3
• 极化表面积: 65.2 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: 2.99
• LOG S: -4.43
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5