(1R,3S)-3-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-N,N,2,2,3-pentamethylcyclopentane-1-carboxamide

• ChemBase编号: 818234
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C(=O)[C@@]2(C([C@H](C(=O)N(C)C)CC2)(C)C)C)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2)N(C)C
• InChI: InChI=1S/C20H32N2O2/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/h6-7,14-16H,8-13H2,1-5H3/t14-,15+,16-,20+/m0/s1
• InChIKey: NQAXPLOCJHCXTD-KSVNGYGVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-N,N,2,2,3-pentamethylcyclopentane-1-carboxamide
• IUPAC传统名: (1R,3S)-3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-N,N,2,2,3-pentamethylcyclopentane-1-carboxamide
• 别名: (1R*,3S*)-3-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-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): 2.2914433
• LogD (pH = 7.4): 2.2914646
• Log P: 2.2914648
• 摩尔折射率: 97.2413 cm^3
• 极化性: 37.553074 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: 2.73
• LOG S: -3.96
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2