(3aR,7aS)-2-{4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 822232
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)C2(Oc3c(nccc3)C)CCNCC2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(C1(CCNCC1)Oc1cccnc1C)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C20H27N3O2/c1-15-18(7-4-10-22-15)25-20(8-11-21-12-9-20)19(24)23-13-16-5-2-3-6-17(16)14-23/h2-4,7,10,16-17,21H,5-6,8-9,11-14H2,1H3/t16-,17+
• InChIKey: ZSQVKMMDSLWPSN-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6158195
• LogD (pH = 7.4): -1.2645384
• Log P: 0.91880333
• 摩尔折射率: 97.8528 cm^3
• 极化性: 37.96115 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.03
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3