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

• ChemBase编号: 492934
• 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)c1cc(OC)ccc1)N1CCC2CC1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccnc1OC
• InChI: InChI=1S/C23H27N3O3/c1-28-17-6-3-5-16(13-17)19-14-26(20-15-8-11-25(12-9-15)21(19)20)23(27)18-7-4-10-24-22(18)29-2/h3-7,10,13,15,19-21H,8-9,11-12,14H2,1-2H3/t19-,20-,21-/m1/s1
• InChIKey: VUJKHPYUUWTXBJ-NJDAHSKKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(2-methoxypyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(2-methoxypyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(3-methoxyphenyl)-5-[(2-methoxypyridin-3-yl)carbonyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.046452474
• LogD (pH = 7.4): 1.7636758
• Log P: 2.2696593
• 摩尔折射率: 111.0611 cm^3
• 极化性: 42.812973 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