(1S,3R)-N1,1,2,N2,N3,3-hexamethyl-N1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]cyclopentane-1,3-dicarboxamide

• ChemBase编号: 560746
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: [C@@]1(C([C@H](C(=O)N(C)C)CC1)(C)C)(C(=O)N(CCn1c(ncc1)C)C)C
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)N(CCn1ccnc1C)C)N(C)C
• InChI: InChI=1S/C19H32N4O2/c1-14-20-10-11-23(14)13-12-22(7)17(25)19(4)9-8-15(18(19,2)3)16(24)21(5)6/h10-11,15H,8-9,12-13H2,1-7H3/t15-,19+/m0/s1
• InChIKey: LFVPUXGBXFOVKY-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1,1,2,N2,N3,3-hexamethyl-N1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]cyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1,1,2,N2,N3,3-hexamethyl-N1-[2-(2-methylimidazol-1-yl)ethyl]cyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~,N~3~,N~3~,1,2,2-hexamethyl-N~1~-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.110530294
• LogD (pH = 7.4): 0.8808762
• Log P: 1.1222235
• 摩尔折射率: 98.6219 cm^3
• 极化性: 38.223427 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.51
• LOG S: -2.18
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5