(1R,2S,9R)-11-{pyrazolo[1,5-a]pyridine-3-carbonyl}-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 765103
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N2C[C@@H]3[C@H]4N(C(=O)CCC4)C[C@@H](C2)C3)c2n(nc1)cccc2
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@@H]1C[C@@H]2CN(C1)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C19H22N4O2/c24-18-6-3-5-16-14-8-13(11-22(16)18)10-21(12-14)19(25)15-9-20-23-7-2-1-4-17(15)23/h1-2,4,7,9,13-14,16H,3,5-6,8,10-12H2/t13?,14?,16-/m0/s1
• InChIKey: FXYVFPQDESWESJ-XUJLQICISA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-{pyrazolo[1,5-a]pyridine-3-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-{pyrazolo[1,5-a]pyridine-3-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1R,5R,11aS)-3-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.776789
• LogD (pH = 7.4): 0.7767999
• Log P: 0.77680004
• 摩尔折射率: 104.4979 cm^3
• 极化性: 36.07643 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.83
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 1