(1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 701203
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)Nc2ccccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C18H26N4O2/c1-20(2)17(23)13-21-10-14-8-9-16(12-21)22(11-14)18(24)19-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,19,24)/t14-,16+/m0/s1
• InChIKey: LLCAHZVFCWLYGZ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-[2-(dimethylamino)-2-oxoethyl]-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.391022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9091076
• LogD (pH = 7.4): 0.61952335
• Log P: 0.86036134
• 摩尔折射率: 94.9628 cm^3
• 极化性: 36.039513 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.42
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3