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

• ChemBase编号: 858722
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(c2c(C(=O)N)cccn2)[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)c1ncccc1C(=O)N
• InChI: InChI=1S/C22H26N4O2/c1-28-16-6-4-14(5-7-16)18-13-26(22-17(21(23)27)3-2-10-24-22)19-15-8-11-25(12-9-15)20(18)19/h2-7,10,15,18-20H,8-9,11-13H2,1H3,(H2,23,27)/t18-,19+,20+/m0/s1
• InChIKey: PRSCADMVVOZFLK-XUVXKRRUSA-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-3-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-3-carboxamide
• 别名: 2-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.735484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9115375
• LogD (pH = 7.4): 0.81758213
• Log P: 2.0880222
• 摩尔折射率: 109.2331 cm^3
• 极化性: 41.350143 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: 2.22
• LOG S: -3.85
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 4