1-{4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 397566
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)C2CCN(C(=O)COC)CC2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C17H26N2O3/c1-22-12-16(20)18-8-6-13(7-9-18)17(21)19-10-14-4-2-3-5-15(14)11-19/h2-3,13-15H,4-12H2,1H3/t14-,15+
• InChIKey: COSMHVUTRURPPM-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]piperidin-1-yl}-2-methoxyethanone
• 别名: (3aR*,7aS*)-2-{[1-(methoxyacetyl)-4-piperidinyl]carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.15569402
• LogD (pH = 7.4): 0.1556953
• Log P: 0.15569532
• 摩尔折射率: 85.7108 cm^3
• 极化性: 32.738785 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.53
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3