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

• ChemBase编号: 535384
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(cc2)OC)[nH]nc(c1)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C20H26N4O2/c1-14-9-19(22-21-14)20(25)24-12-16-3-6-17(24)13-23(11-16)10-15-4-7-18(26-2)8-5-15/h4-5,7-9,16-17H,3,6,10-13H2,1-2H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: IPWUHUISAVMYIO-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8511505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9835312
• LogD (pH = 7.4): 0.78855944
• Log P: 1.4966471
• 摩尔折射率: 102.0335 cm^3
• 极化性: 38.649734 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.55
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4