3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}propan-1-one

• ChemBase编号: 565011
• 分子式: C18H32N2O3
• 平均质量: 324.45828
• 单一同位素质量: 324.24129289
• SMILES: N1(C(=O)CCN2C[C@@H](O[C@@H](C2)C)C)CCC2(CC1)CCOCC2
• Canonical SMILES: C[C@@H]1CN(CCC(=O)N2CCC3(CC2)CCOCC3)C[C@@H](O1)C
• InChI: InChI=1S/C18H32N2O3/c1-15-13-19(14-16(2)23-15)8-3-17(21)20-9-4-18(5-10-20)6-11-22-12-7-18/h15-16H,3-14H2,1-2H3/t15-,16+
• InChIKey: KXCRCHBRNFLJIC-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}propan-1-one
• IUPAC传统名: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}propan-1-one
• 别名: 9-{3-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]propanoyl}-3-oxa-9-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): -1.4608576
• LogD (pH = 7.4): 0.25973913
• Log P: 0.77514064
• 摩尔折射率: 91.0148 cm^3
• 极化性: 35.82035 Å^3
• 极化表面积: 42.01 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: 1.06
• LOG S: -2.47
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3