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

• ChemBase编号: 477206
• 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)CN1C(=O)CCC1)CCCC2
• Canonical SMILES: O=C(CN1CCCC1=O)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C19H23N3O2/c23-18(12-22-9-3-6-19(22)24)20-11-13-7-8-17-15(10-13)14-4-1-2-5-16(14)21-17/h7-8,10,21H,1-6,9,11-12H2,(H,20,23)
• InChIKey: FXJYTAFCLSDPMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.512956
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5783665
• LogD (pH = 7.4): 1.5783665
• Log P: 1.5783665
• 摩尔折射率: 93.1709 cm^3
• 极化性: 36.583485 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 2.53
• LOG S: -3.34
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4