3-(2-oxopyrrolidin-1-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide

• ChemBase编号: 419333
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)CCN1C(=O)CCC1)CCCC2
• Canonical SMILES: O=C(NCc1ccc2c(c1)c1CCCCc1[nH]2)CCN1CCCC1=O
• InChI: InChI=1S/C20H25N3O2/c24-19(9-11-23-10-3-6-20(23)25)21-13-14-7-8-18-16(12-14)15-4-1-2-5-17(15)22-18/h7-8,12,22H,1-6,9-11,13H2,(H,21,24)
• InChIKey: DYXJZLVFKNRLAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxopyrrolidin-1-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide
• IUPAC传统名: 3-(2-oxopyrrolidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)propanamide
• 别名: 3-(2-oxo-1-pyrrolidinyl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.781911
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8153791
• LogD (pH = 7.4): 1.8153793
• Log P: 1.8153793
• 摩尔折射率: 97.8703 cm^3
• 极化性: 38.426834 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: 2.6
• LOG S: -3.6
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5