ethyl 2-[(2-{[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]carbamoyl}phenyl)amino]acetate

• ChemBase编号: 465026
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C(=O)(c1c(NCC(=O)OCC)cccc1)N[C@@H]1[C@H](C(=O)N)CC=CC1
• Canonical SMILES: CCOC(=O)CNc1ccccc1C(=O)N[C@H]1CC=CC[C@H]1C(=O)N
• InChI: InChI=1S/C18H23N3O4/c1-2-25-16(22)11-20-14-9-5-4-8-13(14)18(24)21-15-10-6-3-7-12(15)17(19)23/h3-6,8-9,12,15,20H,2,7,10-11H2,1H3,(H2,19,23)(H,21,24)/t12-,15+/m1/s1
• InChIKey: ZKDQEPQHKRZPLS-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(2-{[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]carbamoyl}phenyl)amino]acetate
• IUPAC传统名: ethyl 2-[(2-{[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]carbamoyl}phenyl)amino]acetate
• 别名: ethyl {[2-({[(1S*,6R*)-6-(aminocarbonyl)cyclohex-3-en-1-yl]amino}carbonyl)phenyl]amino}acetate

理论计算性质

JChem

• Acid pKa: 13.380874
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1600835
• LogD (pH = 7.4): 1.1600834
• Log P: 1.1600839
• 摩尔折射率: 95.8681 cm^3
• 极化性: 35.59979 Å^3
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.49
• LOG S: -2.99
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 8