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

• ChemBase编号: 643887
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)CCn3nc(cc3C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)CCn1nc(cc1C)C
• InChI: InChI=1S/C20H30N4O2/c1-14-10-15(2)24(21-14)9-8-19(25)23-12-16-6-7-18(23)13-22(11-16)20(26)17-4-3-5-17/h10,16-18H,3-9,11-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: BZWSOHKKRURFOJ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[3-(3,5-dimethyl-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): 0.9528756
• LogD (pH = 7.4): 0.95586956
• Log P: 0.9559079
• 摩尔折射率: 111.2451 cm^3
• 极化性: 38.52874 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: 1.94
• LOG S: -3.47
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4