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

• ChemBase编号: 635933
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)c2c(ccnc2)C)[C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnccc1C
• InChI: InChI=1S/C23H27N3O2/c1-15-6-9-24-13-19(15)23(27)26-14-20(17-4-3-5-18(12-17)28-2)22-21(26)16-7-10-25(22)11-8-16/h3-6,9,12-13,16,20-22H,7-8,10-11,14H2,1-2H3/t20-,21+,22+/m0/s1
• InChIKey: MPQDXWYUKSMTRW-BHDDXSALSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(3-methoxyphenyl)-5-(4-methylpyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(3-methoxyphenyl)-5-(4-methylpyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(3-methoxyphenyl)-1-[(4-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): 0.0036257168
• LogD (pH = 7.4): 1.7701421
• Log P: 2.3462944
• 摩尔折射率: 109.3256 cm^3
• 极化性: 42.051365 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