4-{3-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]propoxy}benzamide

• ChemBase编号: 534887
• 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[C@H]1CC2)CCCOc1ccc(C(=O)N)cc1)CC1CCC1
• Canonical SMILES: NC(=O)c1ccc(cc1)OCCCN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C22H31N3O3/c23-21(26)17-6-9-20(10-7-17)28-12-2-11-24-14-18-5-8-19(15-24)25(22(18)27)13-16-3-1-4-16/h6-7,9-10,16,18-19H,1-5,8,11-15H2,(H2,23,26)/t18-,19+/m0/s1
• InChIKey: XPIFJXVPAPLZAA-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]propoxy}benzamide
• IUPAC传统名: 4-{3-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]propoxy}benzamide
• 别名: 4-{3-[(1S*,5R*)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]propoxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.619181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9154354
• LogD (pH = 7.4): 0.85869044
• Log P: 1.7276348
• 摩尔折射率: 108.5718 cm^3
• 极化性: 42.01262 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.09
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 8