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

• ChemBase编号: 614777
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: N1(c2c(C(=O)N)cccn2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C21H23FN4O/c22-15-5-3-13(4-6-15)17-12-26(21-16(20(23)27)2-1-9-24-21)18-14-7-10-25(11-8-14)19(17)18/h1-6,9,14,17-19H,7-8,10-12H2,(H2,23,27)/t17-,18+,19+/m0/s1
• InChIKey: BLAYSGJWXIMORG-IPMKNSEASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.735483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.527175
• LogD (pH = 7.4): 1.2271312
• Log P: 2.3883953
• 摩尔折射率: 102.9863 cm^3
• 极化性: 38.49757 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.89
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3