2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-4-carboxamide

• ChemBase编号: 495094
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)c1cc(C(=O)N)ccn1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C22H26N4O2/c1-28-17-4-2-14(3-5-17)18-13-26(19-12-16(22(23)27)6-9-24-19)20-15-7-10-25(11-8-15)21(18)20/h2-6,9,12,15,18,20-21H,7-8,10-11,13H2,1H3,(H2,23,27)/t18-,20+,21+/m0/s1
• InChIKey: VCXNNWODMFDCRK-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-4-carboxamide
• 别名: 2-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.849703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.950499
• LogD (pH = 7.4): 0.7546048
• Log P: 2.0880222
• 摩尔折射率: 109.2331 cm^3
• 极化性: 41.348602 Å^3
• 极化表面积: 71.69 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.96
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 4