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

• ChemBase编号: 595050
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)c1[nH]c(=O)ccc1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C22H25N3O3/c1-28-16-5-2-4-15(12-16)17-13-25(22(27)18-6-3-7-19(26)23-18)20-14-8-10-24(11-9-14)21(17)20/h2-7,12,14,17,20-21H,8-11,13H2,1H3,(H,23,26)/t17-,20+,21+/m0/s1
• InChIKey: BRJBEQGKHMSGCH-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.579791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4258379
• LogD (pH = 7.4): 0.33829898
• Log P: 0.92930186
• 摩尔折射率: 108.4777 cm^3
• 极化性: 41.016033 Å^3
• 极化表面积: 61.88 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: 0.96
• LOG S: -2.79
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3