(1S,5R)-6-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 579843
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(cc2)OC)cc(n[nH]1)C1CC1
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C22H28N4O2/c1-28-19-8-3-15(4-9-19)11-25-12-16-2-7-18(14-25)26(13-16)22(27)21-10-20(23-24-21)17-5-6-17/h3-4,8-10,16-18H,2,5-7,11-14H2,1H3,(H,23,24)/t16-,18+/m0/s1
• InChIKey: CFTODIZZCDKQSA-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.694688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20106284
• LogD (pH = 7.4): 1.5702232
• Log P: 2.2538292
• 摩尔折射率: 109.4327 cm^3
• 极化性: 41.60307 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.25
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5