1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,4-dimethylphenoxy)ethan-1-one

• ChemBase编号: 691348
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)COc3cc(c(cc3)C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H31N3O3/c1-15-5-8-21(9-16(15)2)28-14-23(27)26-11-19-6-7-20(26)12-25(10-19)13-22-17(3)24-29-18(22)4/h5,8-9,19-20H,6-7,10-14H2,1-4H3/t19-,20+/m0/s1
• InChIKey: SBIHIDUSJIGJRM-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,4-dimethylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,4-dimethylphenoxy)ethanone
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(3,4-dimethylphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.540665
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5527486
• LogD (pH = 7.4): 2.275737
• Log P: 2.797966
• 摩尔折射率: 113.9711 cm^3
• 极化性: 43.328896 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.63
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5