2-(5-oxopyrrolidin-2-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide

• ChemBase编号: 453996
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)CC1NC(=O)CC1)CCCC2
• Canonical SMILES: O=C(CC1CCC(=O)N1)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C19H23N3O2/c23-18-8-6-13(21-18)10-19(24)20-11-12-5-7-17-15(9-12)14-3-1-2-4-16(14)22-17/h5,7,9,13,22H,1-4,6,8,10-11H2,(H,20,24)(H,21,23)
• InChIKey: MXUCDMIIKVYGKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.299475
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.6514702
• LogD (pH = 7.4): 1.6514702
• Log P: 1.6514703
• 摩尔折射率: 92.6438 cm^3
• 极化性: 36.583485 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.94
• LOG S: -3.3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4