5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 581533
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)c2cnc(nc2)NC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnc(nc1)NC
• InChI: InChI=1S/C21H27N5O2/c1-22-21-23-9-17(10-24-21)20(27)26-13-16-3-6-18(26)14-25(12-16)11-15-4-7-19(28-2)8-5-15/h4-5,7-10,16,18H,3,6,11-14H2,1-2H3,(H,22,23,24)/t16-,18+/m0/s1
• InChIKey: AZUZFTFHUDHPIW-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methylpyrimidin-2-amine
• 别名: 5-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-N-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.81454
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0489123
• LogD (pH = 7.4): 0.7213938
• Log P: 1.4832996
• 摩尔折射率: 110.6812 cm^3
• 极化性: 41.270195 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.44
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5