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

• ChemBase编号: 444793
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(cc2)OC)[nH]nc(c1C)CC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C22H30N4O2/c1-4-20-15(2)21(24-23-20)22(27)26-13-17-5-8-18(26)14-25(12-17)11-16-6-9-19(28-3)10-7-16/h6-7,9-10,17-18H,4-5,8,11-14H2,1-3H3,(H,23,24)/t17-,18+/m0/s1
• InChIKey: FTBOWBYSHCQOOF-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.69046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20221706
• LogD (pH = 7.4): 1.9763335
• Log P: 2.8247583
• 摩尔折射率: 111.7016 cm^3
• 极化性: 42.253872 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: 1.89
• LOG S: -3.6
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5