7-(cyclopropylmethyl)-2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 547409
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CN2C(=O)OCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CN1CCOC1=O
• InChI: InChI=1S/C17H25N3O4/c21-14(11-19-8-9-24-16(19)23)20-7-5-17(12-20)4-1-6-18(15(17)22)10-13-2-3-13/h13H,1-12H2
• InChIKey: KULAGMMWNMCZFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 18.37784
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28429216
• LogD (pH = 7.4): -0.28429088
• Log P: -0.28429085
• 摩尔折射率: 86.169 cm^3
• 极化性: 33.53705 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.4
• LOG S: -1.99
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4