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

• ChemBase编号: 482322
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1nc(ccc1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C23H27N3O2/c1-15-4-3-5-20(24-15)23(27)26-14-19(16-6-8-18(28-2)9-7-16)22-21(26)17-10-12-25(22)13-11-17/h3-9,17,19,21-22H,10-14H2,1-2H3/t19-,21+,22+/m0/s1
• InChIKey: FQPUMYVLQUJGQP-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(6-methylpyridine-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(6-methylpyridine-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-[(6-methylpyridin-2-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): -0.12083293
• LogD (pH = 7.4): 1.6437933
• Log P: 2.3500934
• 摩尔折射率: 108.5039 cm^3
• 极化性: 42.05749 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: 2.46
• LOG S: -4.05
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3