(1R,3S)-N1-(2H-1,3-benzodioxol-5-ylmethyl)-N3-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 614580
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: [C@]1(C([C@@H](C(=O)NCC)CC1)(C)C)(C(=O)NCc1cc2c(OCO2)cc1)C
• Canonical SMILES: CCNC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H28N2O4/c1-5-21-17(23)14-8-9-20(4,19(14,2)3)18(24)22-11-13-6-7-15-16(10-13)26-12-25-15/h6-7,10,14H,5,8-9,11-12H2,1-4H3,(H,21,23)(H,22,24)/t14-,20+/m1/s1
• InChIKey: GUTQPYHMUKXDHP-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N1-(2H-1,3-benzodioxol-5-ylmethyl)-N3-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N1-(2H-1,3-benzodioxol-5-ylmethyl)-N3-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
• 别名: (1R*,3S*)-N~1~-(1,3-benzodioxol-5-ylmethyl)-N~3~-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.1204605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3493934
• LogD (pH = 7.4): 2.3493943
• Log P: 2.3493943
• 摩尔折射率: 97.5754 cm^3
• 极化性: 38.432632 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.1
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5