1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 366811
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)CCc2cn(nc2)C)[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)CCc1cnn(c1)C
• InChI: InChI=1S/C22H30N4O2/c1-24-12-18(11-23-24)6-10-22(27)26-15-19-3-7-20(26)16-25(14-19)13-17-4-8-21(28-2)9-5-17/h4-5,8-9,11-12,19-20H,3,6-7,10,13-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: VURCXFHHRIGNQT-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6774794
• LogD (pH = 7.4): 1.0884057
• Log P: 2.1078398
• 摩尔折射率: 121.4329 cm^3
• 极化性: 42.53838 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.7
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6