N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 850597
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: [C@H]1(C(=O)N)[C@@H](NC(=O)CC(=O)Nc2ccc(cc2)C)CC=CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CC(=O)N[C@H]1CC=CC[C@H]1C(=O)N
• InChI: InChI=1S/C17H21N3O3/c1-11-6-8-12(9-7-11)19-15(21)10-16(22)20-14-5-3-2-4-13(14)17(18)23/h2-3,6-9,13-14H,4-5,10H2,1H3,(H2,18,23)(H,19,21)(H,20,22)/t13-,14+/m1/s1
• InChIKey: WWQYCANCWSHCBW-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-N'-(4-methylphenyl)propanediamide
• 别名: N-[(1S*,6R*)-6-(aminocarbonyl)cyclohex-3-en-1-yl]-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.203681
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0423976
• LogD (pH = 7.4): 1.042397
• Log P: 1.0423977
• 摩尔折射率: 89.0641 cm^3
• 极化性: 33.168045 Å^3
• 极化表面积: 101.29 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: 3
• 质子供体: 3
• Log P: 1.04
• LOG S: -2.39
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5