N'-cyclopentyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)ethanediamide

• ChemBase编号: 678137
• 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)C(=O)NC1CCCC1)CCCC2
• Canonical SMILES: O=C(C(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2)NC1CCCC1
• InChI: InChI=1S/C20H25N3O2/c24-19(20(25)22-14-5-1-2-6-14)21-12-13-9-10-18-16(11-13)15-7-3-4-8-17(15)23-18/h9-11,14,23H,1-8,12H2,(H,21,24)(H,22,25)
• InChIKey: PKQCASHSHLYVDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.689691
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.9640002
• LogD (pH = 7.4): 2.9639983
• Log P: 2.9640002
• 摩尔折射率: 97.5024 cm^3
• 极化性: 38.426834 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: 3.59
• LOG S: -4.74
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4