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

• ChemBase编号: 663576
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3ccc(N(C)C)cc3)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H28N4O2/c1-4-11-23-17-8-5-14(18(23)24)12-22(13-17)19(25)20-15-6-9-16(10-7-15)21(2)3/h6-7,9-10,14,17H,4-5,8,11-13H2,1-3H3,(H,20,25)/t14-,17+/m0/s1
• InChIKey: SORRKNRPMUPETN-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.934519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0274022
• LogD (pH = 7.4): 2.0692463
• Log P: 2.0698068
• 摩尔折射率: 100.637 cm^3
• 极化性: 37.494286 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.27
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4