(2R,3R,6R)-5-[(5-methylfuran-2-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 858514
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C22H28N2O/c1-15-3-6-17(7-4-15)20-14-24(13-19-8-5-16(2)25-19)21-18-9-11-23(12-10-18)22(20)21/h3-8,18,20-22H,9-14H2,1-2H3/t20-,21+,22+/m0/s1
• InChIKey: JRGFXKDCMMMIAA-BHDDXSALSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(5-methylfuran-2-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[(5-methylfuran-2-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(5-methyl-2-furyl)methyl]-3-(4-methylphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.09961249
• LogD (pH = 7.4): 0.95624
• Log P: 3.6248503
• 摩尔折射率: 102.2308 cm^3
• 极化性: 39.53961 Å^3
• 极化表面积: 19.62 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: 3.76
• LOG S: -3.86
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 3