4-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 817341
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)c1cc(ncc1)NC
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C23H28N4O2/c1-24-20-13-17(6-9-25-20)23(28)27-14-19(16-4-3-5-18(12-16)29-2)22-21(27)15-7-10-26(22)11-8-15/h3-6,9,12-13,15,19,21-22H,7-8,10-11,14H2,1-2H3,(H,24,25)/t19-,21-,22-/m1/s1
• InChIKey: SFABOKXSCHNQJK-CEMLEFRQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: 4-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-N-methylpyridin-2-amine
• 别名: 4-{[(3S*,3aR*,7aR*)-3-(3-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5370808
• LogD (pH = 7.4): 1.2777103
• Log P: 1.9001086
• 摩尔折射率: 114.7917 cm^3
• 极化性: 43.26821 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.03
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4