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

• ChemBase编号: 834556
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: N1(C(=O)c2c(c(ccc2)C)O)[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)c1cccc(c1O)C
• InChI: InChI=1S/C24H28N2O3/c1-15-4-3-5-19(23(15)27)24(28)26-14-20(16-6-8-18(29-2)9-7-16)22-21(26)17-10-12-25(22)13-11-17/h3-9,17,20-22,27H,10-14H2,1-2H3/t20-,21+,22+/m0/s1
• InChIKey: MVHBLCFWXOPLFP-BHDDXSALSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.675713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3836689
• LogD (pH = 7.4): 3.1250494
• Log P: 3.4658887
• 摩尔折射率: 113.4634 cm^3
• 极化性: 43.55494 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 3.35
• LOG S: -4.34
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3