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

• ChemBase编号: 753315
• 分子式: C21H22F2N4O
• 平均质量: 384.4223864
• 单一同位素质量: 384.17616778
• SMILES: N1(c2c(C(=O)N)cccn2)[C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C21H22F2N4O/c22-14-8-13(9-15(23)10-14)17-11-27(21-16(20(24)28)2-1-5-25-21)18-12-3-6-26(7-4-12)19(17)18/h1-2,5,8-10,12,17-19H,3-4,6-7,11H2,(H2,24,28)/t17-,18+,19+/m0/s1
• InChIKey: ABQNIIRISCAEAG-IPMKNSEASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.73548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38904297
• LogD (pH = 7.4): 2.0895624
• Log P: 2.5310974
• 摩尔折射率: 103.2027 cm^3
• 极化性: 38.209095 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: 2.45
• LOG S: -4.09
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3