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

• ChemBase编号: 824777
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1cc(ncc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C23H27N3O3/c1-28-18-5-3-15(4-6-18)19-14-26(21-16-8-11-25(12-9-16)22(19)21)23(27)17-7-10-24-20(13-17)29-2/h3-7,10,13,16,19,21-22H,8-9,11-12,14H2,1-2H3/t19-,21+,22+/m0/s1
• InChIKey: ZTKCUZLNSRCRDE-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(2-methoxypyridine-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(2-methoxypyridine-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(2-methoxyisonicotinoyl)-3-(4-methoxyphenyl)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): -0.21923098
• LogD (pH = 7.4): 1.5472825
• Log P: 2.2696593
• 摩尔折射率: 111.0611 cm^3
• 极化性: 42.810432 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: 2.87
• LOG S: -4.52
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4