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

• ChemBase编号: 542094
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)Nc2ccc(cc2)OC)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H28N4O3/c1-21(2)18(24)13-22-10-14-4-7-16(12-22)23(11-14)19(25)20-15-5-8-17(26-3)9-6-15/h5-6,8-9,14,16H,4,7,10-13H2,1-3H3,(H,20,25)/t14-,16+/m0/s1
• InChIKey: UWPZSFNPZVCQGM-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-(4-methoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-(4-methoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-[2-(dimethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.006639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0778295
• LogD (pH = 7.4): 0.4569424
• Log P: 0.70269006
• 摩尔折射率: 101.426 cm^3
• 极化性: 38.56711 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.51
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4