3-[(1-ethyl-1H-pyrazol-3-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 555848
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCCOC)Cc1nn(cc1)CC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCNCC2)Cc1ccn(n1)CC
• InChI: InChI=1S/C17H27N5O3/c1-3-20-11-5-14(19-20)13-21-15(23)17(6-8-18-9-7-17)22(16(21)24)10-4-12-25-2/h5,11,18H,3-4,6-10,12-13H2,1-2H3
• InChIKey: FFVPKZVAKQJSHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-1H-pyrazol-3-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(1-ethylpyrazol-3-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(1-ethyl-1H-pyrazol-3-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7467194
• LogD (pH = 7.4): -3.0489573
• Log P: -0.52736574
• 摩尔折射率: 104.687 cm^3
• 极化性: 36.06426 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.77
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7