N-[(4-methylphenyl)methyl]-3-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide

• ChemBase编号: 735915
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)CCC(=O)NCc1ccc(cc1)C)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)CCC(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C21H31N3O2/c1-3-11-24-19-9-8-18(21(24)26)14-23(15-19)12-10-20(25)22-13-17-6-4-16(2)5-7-17/h4-7,18-19H,3,8-15H2,1-2H3,(H,22,25)/t18-,19+/m0/s1
• InChIKey: RNEFQWWVCHUQMS-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)methyl]-3-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide
• IUPAC传统名: N-[(4-methylphenyl)methyl]-3-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide
• 别名: N-(4-methylbenzyl)-3-[(1S*,5R*)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.729551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7163367
• LogD (pH = 7.4): 1.0262289
• Log P: 2.1967936
• 摩尔折射率: 103.9621 cm^3
• 极化性: 40.35726 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.85
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7