(1S,3R)-N1-[(2-ethoxyphenyl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 563233
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C1([C@@](C(=O)NCc2c(OCC)cccc2)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: CCOc1ccccc1CNC(=O)[C@@]1(C)CC[C@H](C1(C)C)C(=O)N(C)C
• InChI: InChI=1S/C21H32N2O3/c1-7-26-17-11-9-8-10-15(17)14-22-19(25)21(4)13-12-16(20(21,2)3)18(24)23(5)6/h8-11,16H,7,12-14H2,1-6H3,(H,22,25)/t16-,21+/m0/s1
• InChIKey: HNKZDESDFMARRE-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1-[(2-ethoxyphenyl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1-[(2-ethoxyphenyl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~-(2-ethoxybenzyl)-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.607946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7921643
• LogD (pH = 7.4): 2.7921655
• Log P: 2.7921658
• 摩尔折射率: 103.1684 cm^3
• 极化性: 40.31152 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.95
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6