N-(1-{2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 855436
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)c2cc3c(OCO3)cc2)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N4O4/c25-19(24-9-13-2-1-3-16(24)6-13)11-23-10-15(8-21-23)22-20(26)14-4-5-17-18(7-14)28-12-27-17/h4-5,7-8,10,13,16H,1-3,6,9,11-12H2,(H,22,26)/t13-,16+/m1/s1
• InChIKey: VBHPHKSPUGAYQT-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(1-{2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl}pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(1-{2-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.53136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4807419
• LogD (pH = 7.4): 1.4807583
• Log P: 1.4807588
• 摩尔折射率: 113.1152 cm^3
• 极化性: 38.59359 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.34
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4