(1S,3R)-N1-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 639281
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: C1([C@@](C(=O)NCCCn2c(ncc2)CC)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: CCc1nccn1CCCNC(=O)[C@@]1(C)CC[C@H](C1(C)C)C(=O)N(C)C
• InChI: InChI=1S/C20H34N4O2/c1-7-16-21-12-14-24(16)13-8-11-22-18(26)20(4)10-9-15(19(20,2)3)17(25)23(5)6/h12,14-15H,7-11,13H2,1-6H3,(H,22,26)/t15-,20+/m0/s1
• InChIKey: XRMIAUKDRDRKOP-MGPUTAFESA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1-[3-(2-ethylimidazol-1-yl)propyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.863705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6645686
• LogD (pH = 7.4): 1.461018
• Log P: 1.6590431
• 摩尔折射率: 103.2175 cm^3
• 极化性: 40.06227 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.65
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7