(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(3-methyl-1H-pyrazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 439646
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)c2[nH]nc(c2)C)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N4O3/c1-12-8-16(23-22-12)21(26)25-10-15(14-2-3-17-18(9-14)28-11-27-17)20-19(25)13-4-6-24(20)7-5-13/h2-3,8-9,13,15,19-20H,4-7,10-11H2,1H3,(H,22,23)/t15-,19+,20+/m0/s1
• InChIKey: GAGRYEXVZCHYTE-CWFSZBLJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(3-methyl-1H-pyrazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(5-methyl-2H-pyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 9.844668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9935377
• LogD (pH = 7.4): 0.7101392
• Log P: 1.1870054
• 摩尔折射率: 103.9014 cm^3
• 极化性: 39.732067 Å^3
• 极化表面积: 70.69 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: 1.19
• LOG S: -2.99
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 2