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

• ChemBase编号: 629953
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)Nc3cc(OC)ccc3)C[C@H](C1)CC2
• Canonical SMILES: COc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C21H24N4O3/c1-28-19-4-2-3-17(11-19)23-21(27)25-13-15-5-6-18(25)14-24(12-15)20(26)16-7-9-22-10-8-16/h2-4,7-11,15,18H,5-6,12-14H2,1H3,(H,23,27)/t15-,18+/m0/s1
• InChIKey: ZFAYTPMIGHQNFE-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.975566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4448438
• LogD (pH = 7.4): 1.4476565
• Log P: 1.4476936
• 摩尔折射率: 106.5106 cm^3
• 极化性: 39.999252 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.72
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3