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

• ChemBase编号: 665290
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C1([C@@](C(=O)NCCc2c(OCC)cccc2)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: CCOc1ccccc1CCNC(=O)[C@@]1(C)CC[C@H](C1(C)C)C(=O)N(C)C
• InChI: InChI=1S/C22H34N2O3/c1-7-27-18-11-9-8-10-16(18)13-15-23-20(26)22(4)14-12-17(21(22,2)3)19(25)24(5)6/h8-11,17H,7,12-15H2,1-6H3,(H,23,26)/t17-,22+/m0/s1
• InChIKey: AMKNPHBXGUCKIF-HTAPYJJXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.819649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0808253
• LogD (pH = 7.4): 3.0808268
• Log P: 3.0808268
• 摩尔折射率: 107.9234 cm^3
• 极化性: 42.1549 Å^3
• 极化表面积: 58.64 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: 2.86
• LOG S: -4.37
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7