(1R,3S)-N3-ethyl-N1-(1H-indol-4-ylmethyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 473876
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: [C@]1(C([C@@H](C(=O)NCC)CC1)(C)C)(C(=O)NCc1c2c([nH]cc2)ccc1)C
• Canonical SMILES: CCNC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H29N3O2/c1-5-22-18(25)16-9-11-21(4,20(16,2)3)19(26)24-13-14-7-6-8-17-15(14)10-12-23-17/h6-8,10,12,16,23H,5,9,11,13H2,1-4H3,(H,22,25)(H,24,26)/t16-,21+/m1/s1
• InChIKey: KDDPUCKFQOBSFZ-IERDGZPVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N3-ethyl-N1-(1H-indol-4-ylmethyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N3-ethyl-N1-(1H-indol-4-ylmethyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
• 别名: (1R*,3S*)-N~3~-ethyl-N~1~-(1H-indol-4-ylmethyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.511254
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.8249218
• LogD (pH = 7.4): 2.8249228
• Log P: 2.8249228
• 摩尔折射率: 102.895 cm^3
• 极化性: 41.16579 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.09
• LOG S: -4.43
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5