3-[(2R,3R,6R)-5-(4-methoxy-3-methylbenzoyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 325693
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C24H28N2O3/c1-15-12-18(6-7-21(15)29-2)24(28)26-14-20(17-4-3-5-19(27)13-17)23-22(26)16-8-10-25(23)11-9-16/h3-7,12-13,16,20,22-23,27H,8-11,14H2,1-2H3/t20-,22+,23+/m0/s1
• InChIKey: KLUZQTXMWUPKDA-MDNUFGMLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-(4-methoxy-3-methylbenzoyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC传统名: 3-[(2R,3R,6R)-5-(4-methoxy-3-methylbenzoyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-[(3R*,3aR*,7aR*)-1-(4-methoxy-3-methylbenzoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.460903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83313584
• LogD (pH = 7.4): 2.5883806
• Log P: 3.0903938
• 摩尔折射率: 113.4634 cm^3
• 极化性: 43.55237 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: 3.21
• LOG S: -4.22
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3