(1S,5R)-N-(2H-1,3-benzodioxol-5-yl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 427190
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: N1(C(=O)Nc2cc3c(OCO3)cc2)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N5O3/c25-19(22-14-2-4-16-17(7-14)27-12-26-16)24-10-13-1-3-15(24)11-23(9-13)18-8-20-5-6-21-18/h2,4-8,13,15H,1,3,9-12H2,(H,22,25)/t13-,15+/m0/s1
• InChIKey: ITUXKSUPQWIUFN-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(2H-1,3-benzodioxol-5-yl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(2H-1,3-benzodioxol-5-yl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-1,3-benzodioxol-5-yl-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.451718
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4153256
• LogD (pH = 7.4): 1.4154332
• Log P: 1.4154348
• 摩尔折射率: 99.5277 cm^3
• 极化性: 37.385426 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.32
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 2