(2R,3R,6R)-3-(4-methoxyphenyl)-5-(2-methylpyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 640306
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)c2c(nccc2)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccnc1C
• InChI: InChI=1S/C23H27N3O2/c1-15-19(4-3-11-24-15)23(27)26-14-20(16-5-7-18(28-2)8-6-16)22-21(26)17-9-12-25(22)13-10-17/h3-8,11,17,20-22H,9-10,12-14H2,1-2H3/t20-,21+,22+/m0/s1
• InChIKey: RAYRRGVTYXWJGK-BHDDXSALSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.56844896
• LogD (pH = 7.4): 1.2267084
• Log P: 1.9642432
• 摩尔折射率: 108.8759 cm^3
• 极化性: 42.053043 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.17
• LOG S: -3.81
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3