(1S,5R)-6-(cyclobutylmethyl)-3-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 552742
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ccc(N(CCO)C)cc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)C
• InChI: InChI=1S/C22H31N3O3/c1-23(11-12-26)19-8-5-17(6-9-19)21(27)24-14-18-7-10-20(15-24)25(22(18)28)13-16-3-2-4-16/h5-6,8-9,16,18,20,26H,2-4,7,10-15H2,1H3/t18-,20+/m0/s1
• InChIKey: STHVRVRMZWYABI-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.579821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6719018
• LogD (pH = 7.4): 1.6719946
• Log P: 1.6719958
• 摩尔折射率: 109.7384 cm^3
• 极化性: 41.57414 Å^3
• 极化表面积: 64.09 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: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.1
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6