(1S,3R)-N1-[(2-chloro-6-fluorophenyl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 497770
• 分子式: C19H26ClFN2O2
• 平均质量: 368.8733432
• 单一同位素质量: 368.16668398
• SMILES: C1([C@@](C(=O)NCc2c(F)cccc2Cl)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: CN(C(=O)[C@@H]1CC[C@](C1(C)C)(C)C(=O)NCc1c(F)cccc1Cl)C
• InChI: InChI=1S/C19H26ClFN2O2/c1-18(2)13(16(24)23(4)5)9-10-19(18,3)17(25)22-11-12-14(20)7-6-8-15(12)21/h6-8,13H,9-11H2,1-5H3,(H,22,25)/t13-,19+/m0/s1
• InChIKey: GMHVRRQSTWFOLE-ORAYPTAESA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1-[(2-chloro-6-fluorophenyl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1-[(2-chloro-6-fluorophenyl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~-(2-chloro-6-fluorobenzyl)-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.263473
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3397744
• LogD (pH = 7.4): 3.3397756
• Log P: 3.3397756
• 摩尔折射率: 96.9778 cm^3
• 极化性: 37.52863 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.8
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4