7-(cyclopropylmethyl)-2-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 556176
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CCN2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1CN(CCC(=O)N2CCC3(C2)CCCN(C3=O)CC2CC2)C[C@@H](O1)C
• InChI: InChI=1S/C21H35N3O3/c1-16-12-22(13-17(2)27-16)10-6-19(25)24-11-8-21(15-24)7-3-9-23(20(21)26)14-18-4-5-18/h16-18H,3-15H2,1-2H3/t16-,17+,21?
• InChIKey: CUYCXGJZFFPKOX-QRTHJKPMSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-{3-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]propanoyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3432884
• LogD (pH = 7.4): 0.37730953
• Log P: 0.8927109
• 摩尔折射率: 104.8547 cm^3
• 极化性: 41.139202 Å^3
• 极化表面积: 53.09 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: 1.44
• LOG S: -3.18
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5