(3aR,7aS)-2-[4-(4-methylphenoxy)piperidine-4-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 619637
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C(=O)C2(Oc3ccc(cc3)C)CCNCC2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(C1(CCNCC1)Oc1ccc(cc1)C)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C21H28N2O2/c1-16-6-8-19(9-7-16)25-21(10-12-22-13-11-21)20(24)23-14-17-4-2-3-5-18(17)15-23/h2-3,6-9,17-18,22H,4-5,10-15H2,1H3/t17-,18+
• InChIKey: ZUUPUQMTTIAWQP-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.66863155
• LogD (pH = 7.4): 0.34214103
• Log P: 2.518527
• 摩尔折射率: 100.4594 cm^3
• 极化性: 38.861355 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.57
• LOG S: -3.87
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3