(1S,5R)-N-(3-methoxyphenyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 726568
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)Nc2cc(OC)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: COc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C21H26N4O2/c1-27-20-4-2-3-18(11-20)23-21(26)25-14-17-5-6-19(25)15-24(13-17)12-16-7-9-22-10-8-16/h2-4,7-11,17,19H,5-6,12-15H2,1H3,(H,23,26)/t17-,19+/m0/s1
• InChIKey: CIRZMNIZVFJHQJ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(3-methoxyphenyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(3-methoxyphenyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-(3-methoxyphenyl)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.975652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34253585
• LogD (pH = 7.4): 1.4187144
• Log P: 2.0910978
• 摩尔折射率: 106.1815 cm^3
• 极化性: 40.511993 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.29
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4