3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}propan-1-one

• ChemBase编号: 450825
• 分子式: C18H33N3O2
• 平均质量: 323.47352
• 单一同位素质量: 323.25727731
• SMILES: N1(C(=O)CCN2C[C@@H](O[C@@H](C2)C)C)CC2(CC1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)CCN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H33N3O2/c1-15-12-20(13-16(2)23-15)8-4-17(22)21-11-7-18(14-21)5-9-19(3)10-6-18/h15-16H,4-14H2,1-3H3/t15-,16+
• InChIKey: RGRXIJYZMAWXPO-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}propan-1-one
• IUPAC传统名: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}propan-1-one
• 别名: 2-{3-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]propanoyl}-8-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.9631047
• LogD (pH = 7.4): -1.7388142
• Log P: 0.55209947
• 摩尔折射率: 93.2354 cm^3
• 极化性: 36.64871 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.44
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3