(1R,5R)-N,N-dimethyl-6-(5-oxo-5-phenylpentanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 847565
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCCC(=O)c3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C21H29N3O3/c1-22(2)21(27)23-13-16-11-12-18(15-23)24(14-16)20(26)10-6-9-19(25)17-7-4-3-5-8-17/h3-5,7-8,16,18H,6,9-15H2,1-2H3/t16-,18+/m0/s1
• InChIKey: DNEKZAKTNOZTHJ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(5-oxo-5-phenylpentanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(5-oxo-5-phenylpentanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-(5-oxo-5-phenylpentanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.127495
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1986401
• LogD (pH = 7.4): 1.198641
• Log P: 1.198641
• 摩尔折射率: 104.1835 cm^3
• 极化性: 40.10761 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 2.22
• LOG S: -3.8
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5