(1R,3S)-3-(2,3-dihydro-1H-isoindole-2-carbonyl)-N,N,2,2,3-pentamethylcyclopentane-1-carboxamide

• ChemBase编号: 653181
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)[C@@]2(C([C@H](C(=O)N(C)C)CC2)(C)C)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)N1Cc2c(C1)cccc2)N(C)C
• InChI: InChI=1S/C20H28N2O2/c1-19(2)16(17(23)21(4)5)10-11-20(19,3)18(24)22-12-14-8-6-7-9-15(14)13-22/h6-9,16H,10-13H2,1-5H3/t16-,20+/m0/s1
• InChIKey: BGCPCSPZGZYTJR-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-(2,3-dihydro-1H-isoindole-2-carbonyl)-N,N,2,2,3-pentamethylcyclopentane-1-carboxamide
• IUPAC传统名: (1R,3S)-3-(1,3-dihydroisoindole-2-carbonyl)-N,N,2,2,3-pentamethylcyclopentane-1-carboxamide
• 别名: (1R*,3S*)-3-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-N,N,2,2,3-pentamethylcyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5679293
• LogD (pH = 7.4): 2.5679324
• Log P: 2.5679324
• 摩尔折射率: 95.4079 cm^3
• 极化性: 37.06096 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.65
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2