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

• ChemBase编号: 365635
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)c2c(nccc2)OC)[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)c1cccnc1OC
• InChI: InChI=1S/C23H27N3O3/c1-28-17-7-5-15(6-8-17)19-14-26(20-16-9-12-25(13-10-16)21(19)20)23(27)18-4-3-11-24-22(18)29-2/h3-8,11,16,19-21H,9-10,12-14H2,1-2H3/t19-,20+,21+/m0/s1
• InChIKey: HNXVGNKBHHGHNK-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(2-methoxypyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(2-methoxypyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-[(2-methoxypyridin-3-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13765691
• LogD (pH = 7.4): 1.6185068
• Log P: 2.2696593
• 摩尔折射率: 111.0611 cm^3
• 极化性: 42.812946 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.35
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4