(1R,3S)-N1,N1,2,2,3-pentamethyl-N3-{2-[methyl(phenyl)amino]ethyl}cyclopentane-1,3-dicarboxamide

• ChemBase编号: 421996
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C1([C@@](C(=O)NCCN(c2ccccc2)C)(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)NCCN(c1ccccc1)C)N(C)C
• InChI: InChI=1S/C21H33N3O2/c1-20(2)17(18(25)23(4)5)12-13-21(20,3)19(26)22-14-15-24(6)16-10-8-7-9-11-16/h7-11,17H,12-15H2,1-6H3,(H,22,26)/t17-,21+/m0/s1
• InChIKey: NRJQRIYWJLXBGQ-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-{2-[methyl(phenyl)amino]ethyl}cyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-{2-[methyl(phenyl)amino]ethyl}cyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~3~,N~3~,1,2,2-pentamethyl-N~1~-{2-[methyl(phenyl)amino]ethyl}-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 16.019934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7357469
• LogD (pH = 7.4): 2.777758
• Log P: 2.7783206
• 摩尔折射率: 105.8616 cm^3
• 极化性: 40.780067 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: 2.36
• LOG S: -3.84
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6