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

• ChemBase编号: 686482
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CCn3nc(cc3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)CCn1ccc(n1)C
• InChI: InChI=1S/C21H26N4O2/c1-16-9-11-24(22-16)12-10-20(26)25-14-17-7-8-19(25)15-23(13-17)21(27)18-5-3-2-4-6-18/h2-6,9,11,17,19H,7-8,10,12-15H2,1H3/t17-,19+/m0/s1
• InChIKey: OELRLVYVIARPDB-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3850808
• LogD (pH = 7.4): 1.3861426
• Log P: 1.3861561
• 摩尔折射率: 114.7657 cm^3
• 极化性: 39.495556 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.95
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4