4-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 757945
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC(=O)N(C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C21H31N3O3/c1-22(2)20(25)10-11-21(26)24-14-17-4-7-18(24)15-23(13-17)12-16-5-8-19(27-3)9-6-16/h5-6,8-9,17-18H,4,7,10-15H2,1-3H3/t17-,18+/m0/s1
• InChIKey: RTDPPGRIFUHJTJ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethyl-4-oxobutanamide
• 别名: 4-[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethyl-4-oxobutanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9188724
• LogD (pH = 7.4): -0.15308921
• Log P: 0.8663437
• 摩尔折射率: 105.7155 cm^3
• 极化性: 41.112118 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.92
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6