3-[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-[(4-methylphenyl)methyl]propanamide

• ChemBase编号: 475946
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C[C@H](C1)CC2)CCC(=O)NCc1ccc(cc1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)C)CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C23H33N3O2/c1-17-5-7-18(8-6-17)13-24-22(27)11-12-25-14-19-9-10-21(25)16-26(15-19)23(28)20-3-2-4-20/h5-8,19-21H,2-4,9-16H2,1H3,(H,24,27)/t19-,21-/m1/s1
• InChIKey: KALLIRIHUSSUNR-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-[(4-methylphenyl)methyl]propanamide
• IUPAC传统名: 3-[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-[(4-methylphenyl)methyl]propanamide
• 别名: 3-[(1R*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-N-(4-methylbenzyl)propanamide

理论计算性质

Provided by Chembridge

• LOG S: -4.26
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.65

JChem

• 摩尔折射率: 111.2877 cm^3
• 极化性: 43.31216 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.634589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.56475663
• LogD (pH = 7.4): 1.1533103
• Log P: 2.4282584