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

• ChemBase编号: 591410
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)NCc2ccc(cc2)C)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C20H30N4O2/c1-15-4-6-16(7-5-15)10-21-20(26)24-12-17-8-9-18(24)13-23(11-17)14-19(25)22(2)3/h4-7,17-18H,8-14H2,1-3H3,(H,21,26)/t17-,18+/m0/s1
• InChIKey: PDTFJIPJAIVDKF-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.364654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6978536
• LogD (pH = 7.4): 0.8358244
• Log P: 1.0806874
• 摩尔折射率: 103.0582 cm^3
• 极化性: 39.652493 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: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.31
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4