1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(1-ethylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 378608
• 分子式: C18H30N2O
• 平均质量: 290.4436
• 单一同位素质量: 290.23581359
• SMILES: N1(C(=O)CC2CCN(CC2)CC)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C18H30N2O/c1-3-19-8-6-15(7-9-19)11-18(21)20-12-16-5-4-14(2)10-17(16)13-20/h4,15-17H,3,5-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: NZDJXDNHGRHXFH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(1-ethylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(1-ethylpiperidin-4-yl)ethanone
• 别名: (3aR*,7aS*)-2-[(1-ethylpiperidin-4-yl)acetyl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.3327154
• LogD (pH = 7.4): 0.23754098
• Log P: 1.8916932
• 摩尔折射率: 88.5919 cm^3
• 极化性: 34.197254 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.11
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3