(1S,3R)-N1-[2-(2,5-dimethylphenoxy)ethyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 444249
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C1([C@@](C(=O)NCCOc2c(ccc(c2)C)C)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: Cc1ccc(c(c1)OCCNC(=O)[C@@]1(C)CC[C@H](C1(C)C)C(=O)N(C)C)C
• InChI: InChI=1S/C22H34N2O3/c1-15-8-9-16(2)18(14-15)27-13-12-23-20(26)22(5)11-10-17(21(22,3)4)19(25)24(6)7/h8-9,14,17H,10-13H2,1-7H3,(H,23,26)/t17-,22+/m0/s1
• InChIKey: YYBDGDPOMRYTLN-HTAPYJJXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1-[2-(2,5-dimethylphenoxy)ethyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1-[2-(2,5-dimethylphenoxy)ethyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~-[2-(2,5-dimethylphenoxy)ethyl]-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.805422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5394468
• LogD (pH = 7.4): 3.5394483
• Log P: 3.5394483
• 摩尔折射率: 107.9786 cm^3
• 极化性: 42.003826 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: 3.08
• LOG S: -4.56
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6