(1S,5R)-N-[(4-methoxyphenyl)methyl]-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 541025
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(=O)N([C@H]2CN(C(=O)NCc3ccc(cc3)OC)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C19H27N3O3/c1-3-10-22-16-7-6-15(18(22)23)12-21(13-16)19(24)20-11-14-4-8-17(25-2)9-5-14/h4-5,8-9,15-16H,3,6-7,10-13H2,1-2H3,(H,20,24)/t15-,16+/m0/s1
• InChIKey: DHTVOISJLLMPSK-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-[(4-methoxyphenyl)methyl]-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-[(4-methoxyphenyl)methyl]-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-(4-methoxybenzyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.083647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5109959
• LogD (pH = 7.4): 1.5109962
• Log P: 1.5109963
• 摩尔折射率: 95.7258 cm^3
• 极化性: 37.048164 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.38
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5