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

• ChemBase编号: 407066
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CCn2nccc2)[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)CCn1cccn1
• InChI: InChI=1S/C21H28N4O2/c1-27-20-7-4-17(5-8-20)13-23-14-18-3-6-19(16-23)25(15-18)21(26)9-12-24-11-2-10-22-24/h2,4-5,7-8,10-11,18-19H,3,6,9,12-16H2,1H3/t18-,19+/m0/s1
• InChIKey: RZJKDHNDVDMRDR-RBUKOAKNSA-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-(1H-pyrazol-1-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-(pyrazol-1-yl)propan-1-one
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[3-(1H-pyrazol-1-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): -1.0448316
• LogD (pH = 7.4): 0.7210847
• Log P: 1.740519
• 摩尔折射率: 116.3083 cm^3
• 极化性: 40.778984 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: 2.08
• LOG S: -3.66
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6