(1R,5R)-N,N-dimethyl-6-[4-(4-methylphenyl)-4-oxobutyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 832141
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)CCCC(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C21H31N3O2/c1-16-6-9-18(10-7-16)20(25)5-4-12-23-13-17-8-11-19(23)15-24(14-17)21(26)22(2)3/h6-7,9-10,17,19H,4-5,8,11-15H2,1-3H3/t17-,19-/m1/s1
• InChIKey: XAZPLJQNCDKXKX-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[4-(4-methylphenyl)-4-oxobutyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[4-(4-methylphenyl)-4-oxobutyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[4-(4-methylphenyl)-4-oxobutyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.482695
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.24005817
• LogD (pH = 7.4): 1.5231907
• Log P: 2.2193937
• 摩尔折射率: 104.9982 cm^3
• 极化性: 40.33947 Å^3
• 极化表面积: 43.86 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: 2.91
• LOG S: -4.29
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5