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

• ChemBase编号: 745702
• 分子式: C22H33N3
• 平均质量: 339.51752
• 单一同位素质量: 339.26744807
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H33N3/c1-16-3-5-17(6-4-16)20-15-25(19-9-11-23(2)12-10-19)21-18-7-13-24(14-8-18)22(20)21/h3-6,18-22H,7-15H2,1-2H3/t20-,21+,22+/m0/s1
• InChIKey: SNLYTXFSEDTKAD-BHDDXSALSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.928931
• LogD (pH = 7.4): -0.9827021
• Log P: 2.6673753
• 摩尔折射率: 105.5287 cm^3
• 极化性: 41.353844 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.39
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 2