(1R,3S)-N3-ethyl-N1-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1,2,2-trimethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 576758
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: [C@]1(C([C@@H](C(=O)NCC)CC1)(C)C)(C(=O)NCC(O)(CC=C)CC=C)C
• Canonical SMILES: CCNC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)NCC(CC=C)(CC=C)O
• InChI: InChI=1S/C20H34N2O3/c1-7-11-20(25,12-8-2)14-22-17(24)19(6)13-10-15(18(19,4)5)16(23)21-9-3/h7-8,15,25H,1-2,9-14H2,3-6H3,(H,21,23)(H,22,24)/t15-,19+/m1/s1
• InChIKey: UHNWGTTXELMHTG-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N3-ethyl-N1-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N3-ethyl-N1-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
• 别名: (1R*,3S*)-N~1~-(2-allyl-2-hydroxypent-4-en-1-yl)-N~3~-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.250886
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.334941
• LogD (pH = 7.4): 2.3349435
• Log P: 2.3349435
• 摩尔折射率: 100.8834 cm^3
• 极化性: 39.389256 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.69
• LOG S: -4.05
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 9