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

• ChemBase编号: 480025
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1ncc(nc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ncc(nc1)C
• InChI: InChI=1S/C22H26N4O/c1-14-3-5-16(6-4-14)18-13-26(22(27)19-12-23-15(2)11-24-19)20-17-7-9-25(10-8-17)21(18)20/h3-6,11-12,17-18,20-21H,7-10,13H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: ZCHJBWOFPYKNNR-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methylphenyl)-5-(5-methylpyrazine-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-methylphenyl)-5-(5-methylpyrazine-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-methylphenyl)-1-[(5-methylpyrazin-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): -0.747516
• LogD (pH = 7.4): 1.0239863
• Log P: 1.8035136
• 摩尔折射率: 104.925 cm^3
• 极化性: 40.412952 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.82
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2