(1S,3R)-N1-{2-[4-(dimethylamino)phenyl]ethyl}-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 460674
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C1([C@@](C(=O)NCCc2ccc(N(C)C)cc2)(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)NCCc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C22H35N3O2/c1-21(2)18(19(26)25(6)7)12-14-22(21,3)20(27)23-15-13-16-8-10-17(11-9-16)24(4)5/h8-11,18H,12-15H2,1-7H3,(H,23,27)/t18-,22+/m0/s1
• InChIKey: UIMVLGAXOVZPMA-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1-{2-[4-(dimethylamino)phenyl]ethyl}-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1-{2-[4-(dimethylamino)phenyl]ethyl}-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~-{2-[4-(dimethylamino)phenyl]ethyl}-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 16.061598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8885868
• LogD (pH = 7.4): 2.9883022
• Log P: 2.989734
• 摩尔折射率: 111.1402 cm^3
• 极化性: 42.619812 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.08
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6