3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl}-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 566137
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: N1(CC(=O)N2CCC3(CCN(C(=O)CC3)C)CC2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)CC(=O)N1CCC2(CC1)CCC(=O)N(CC2)C
• InChI: InChI=1S/C19H33N3O3/c1-15-12-21(13-16(2)25-15)14-18(24)22-10-7-19(8-11-22)5-4-17(23)20(3)9-6-19/h15-16H,4-14H2,1-3H3/t15-,16+
• InChIKey: NDRCFFFUIIKLTB-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl}-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl}-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]acetyl}-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.82908994
• LogD (pH = 7.4): 0.057527684
• Log P: 0.096416436
• 摩尔折射率: 97.5175 cm^3
• 极化性: 38.18652 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.68
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2