7-(cyclobutylmethyl)-2-[(4-methylpiperazin-1-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 540381
• 分子式: C18H32N4O3S
• 平均质量: 384.53668
• 单一同位素质量: 384.2195119
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(CC3CCC3)CCC2)CC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C18H32N4O3S/c1-19-10-12-21(13-11-19)26(24,25)22-9-7-18(15-22)6-3-8-20(17(18)23)14-16-4-2-5-16/h16H,2-15H2,1H3
• InChIKey: SVGMZAUWXBCTCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[(4-methylpiperazin-1-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(4-methylpiperazin-1-ylsulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(4-methylpiperazin-1-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2538499
• LogD (pH = 7.4): -0.14407691
• Log P: -0.0724251
• 摩尔折射率: 101.6344 cm^3
• 极化性: 40.57209 Å^3
• 极化表面积: 64.17 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: -0.25
• LOG S: -3.1
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 2