(1R,2S,3R,4R,5S)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}tricyclo[3.2.1.02,4]octane-3-carboxamide

• ChemBase编号: 727983
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1c(Oc3c(OC)cccc3)nccc1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)[C@@H]1[C@@H]2[C@H]1[C@@H]1C[C@H]2CC1
• InChI: InChI=1S/C22H24N2O3/c1-26-16-6-2-3-7-17(16)27-22-15(5-4-10-23-22)12-24-21(25)20-18-13-8-9-14(11-13)19(18)20/h2-7,10,13-14,18-20H,8-9,11-12H2,1H3,(H,24,25)/t13-,14+,18+,19-,20-
• InChIKey: BBKQYQYFDYGVSB-MCWVRSQISA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,3R,4R,5S)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}tricyclo[3.2.1.0^2,^4]octane-3-carboxamide
• IUPAC传统名: (1R,2S,3R,4R,5S)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}tricyclo[3.2.1.0^2,^4]octane-3-carboxamide
• 别名: (1R*,2S*,3r,4R*,5S*)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}tricyclo[3.2.1.0~2,4~]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.939367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0821943
• LogD (pH = 7.4): 3.0822506
• Log P: 3.0822513
• 摩尔折射率: 101.426 cm^3
• 极化性: 39.7132 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.04
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6