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

• ChemBase编号: 640442
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: C1([C@@](C(=O)NCCOc2c(Cl)cccc2)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)NCCOc1ccccc1Cl)N(C)C
• InChI: InChI=1S/C20H29ClN2O3/c1-19(2)14(17(24)23(4)5)10-11-20(19,3)18(25)22-12-13-26-16-9-7-6-8-15(16)21/h6-9,14H,10-13H2,1-5H3,(H,22,25)/t14-,20+/m0/s1
• InChIKey: KVLWRCHFYLCYCC-VBKZILBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.948677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1166487
• LogD (pH = 7.4): 3.11665
• Log P: 3.11665
• 摩尔折射率: 102.701 cm^3
• 极化性: 40.375805 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: 2.71
• LOG S: -4.29
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6