2-{2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-2,3-dihydro-1H-indazol-3-one

• ChemBase编号: 394997
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H](C1)C(=O)N2CC1CCC1)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C21H26N4O3/c26-19(13-25-21(28)17-6-1-2-7-18(17)22-25)23-11-15-8-9-16(12-23)24(20(15)27)10-14-4-3-5-14/h1-2,6-7,14-16,22H,3-5,8-13H2/t15-,16+/m0/s1
• InChIKey: JYOIIOKYFZCENZ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-2,3-dihydro-1H-indazol-3-one
• IUPAC传统名: 2-{2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-1H-indazol-3-one
• 别名: 2-{2-[(1S*,5R*)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-1,2-dihydro-3H-indazol-3-one

理论计算性质

JChem

• Acid pKa: 10.049444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9275931
• LogD (pH = 7.4): 1.9267732
• Log P: 1.9277279
• 摩尔折射率: 105.4436 cm^3
• 极化性: 39.61746 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 1.68
• LOG S: -3.42
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 4