N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide

• ChemBase编号: 647061
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)C1NCC=C1)CCCC2
• Canonical SMILES: O=C(C1C=CCN1)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C18H21N3O/c22-18(17-6-3-9-19-17)20-11-12-7-8-16-14(10-12)13-4-1-2-5-15(13)21-16/h3,6-8,10,17,19,21H,1-2,4-5,9,11H2,(H,20,22)
• InChIKey: OMWCNTCXOOOBIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.543998
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -0.78185034
• LogD (pH = 7.4): 0.5914085
• Log P: 2.3090682
• 摩尔折射率: 88.8046 cm^3
• 极化性: 34.851692 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.8
• LOG S: -3.75
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3