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

• ChemBase编号: 669224
• 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)c1c(OC)cccc1)N1CCC2CC1)c1cc(C(=O)N)ccn1
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C22H26N4O2/c1-28-18-5-3-2-4-16(18)17-13-26(19-12-15(22(23)27)6-9-24-19)20-14-7-10-25(11-8-14)21(17)20/h2-6,9,12,14,17,20-21H,7-8,10-11,13H2,1H3,(H2,23,27)/t17-,20+,21+/m0/s1
• InChIKey: JZOXBSJNYAMMEC-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.849699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8080424
• LogD (pH = 7.4): 0.9435896
• Log P: 2.0880222
• 摩尔折射率: 109.2331 cm^3
• 极化性: 41.350136 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