(1S,5S)-N-[6-(3-methoxyphenoxy)pyridin-3-yl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 702947
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)Nc2cnc(Oc3cc(OC)ccc3)cc2)C[C@@H]2CN[C@H](C1)CC2
• Canonical SMILES: COc1cccc(c1)Oc1ccc(cn1)NC(=O)N1C[C@@H]2CC[C@H](C1)CN2
• InChI: InChI=1S/C20H24N4O3/c1-26-17-3-2-4-18(9-17)27-19-8-7-15(11-22-19)23-20(25)24-12-14-5-6-16(13-24)21-10-14/h2-4,7-9,11,14,16,21H,5-6,10,12-13H2,1H3,(H,23,25)/t14-,16-/m0/s1
• InChIKey: BLWJMJGSTISGTF-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S)-N-[6-(3-methoxyphenoxy)pyridin-3-yl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5S)-N-[6-(3-methoxyphenoxy)pyridin-3-yl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5S*)-N-[6-(3-methoxyphenoxy)pyridin-3-yl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.33726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1065397
• LogD (pH = 7.4): -0.080687754
• Log P: 2.0783217
• 摩尔折射率: 102.8285 cm^3
• 极化性: 39.418316 Å^3
• 极化表面积: 75.72 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: 5
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.53
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 4