1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}-3-(2-methoxyphenyl)propan-1-one

• ChemBase编号: 343942
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: C1(C2(C1)CCN(C(=O)CCc1c(OC)cccc1)CC2)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCC2(CC1)CC2C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C24H34N2O4/c1-17-15-26(16-18(2)30-17)23(28)20-14-24(20)10-12-25(13-11-24)22(27)9-8-19-6-4-5-7-21(19)29-3/h4-7,17-18,20H,8-16H2,1-3H3/t17-,18+,20?
• InChIKey: IRTZRJFYRCGTQB-UFRUDQCGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}-3-(2-methoxyphenyl)propan-1-one
• 别名: 1-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-6-[3-(2-methoxyphenyl)propanoyl]-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9898067
• LogD (pH = 7.4): 1.9898111
• Log P: 1.9898111
• 摩尔折射率: 115.1765 cm^3
• 极化性: 45.08172 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -3.37
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4