(1S,5R)-6-(cyclobutylmethyl)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 373838
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3c([nH]nc3C)C)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H30N4O2/c1-13-18(14(2)22-21-13)8-9-19(25)23-11-16-6-7-17(12-23)24(20(16)26)10-15-4-3-5-15/h15-17H,3-12H2,1-2H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: UZFKFGJITJGUKG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3104761
• LogD (pH = 7.4): 1.3138602
• Log P: 1.3139035
• 摩尔折射率: 101.0985 cm^3
• 极化性: 38.527527 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.65
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5