9-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2-oxazole-5-carbonyl)-3-azaspiro[5.5]undecane

• ChemBase编号: 375967
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(C(=O)N2CCC3(CC2)CCC(N2C[C@H](O[C@H](C2)C)C)CC3)oncc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCC2(CC1)CCN(CC2)C(=O)c1ccno1
• InChI: InChI=1S/C20H31N3O3/c1-15-13-23(14-16(2)25-15)17-3-6-20(7-4-17)8-11-22(12-9-20)19(24)18-5-10-21-26-18/h5,10,15-17H,3-4,6-9,11-14H2,1-2H3/t15-,16+
• InChIKey: AQWTVDVOSQKWLI-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2-oxazole-5-carbonyl)-3-azaspiro[5.5]undecane
• IUPAC传统名: 9-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2-oxazole-5-carbonyl)-3-azaspiro[5.5]undecane
• 别名: 9-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-3-(isoxazol-5-ylcarbonyl)-3-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.21608
• LogD (pH = 7.4): 0.49315158
• Log P: 1.7998748
• 摩尔折射率: 100.7242 cm^3
• 极化性: 38.670567 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.26
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 2