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

• ChemBase编号: 554007
• 分子式: C17H30N4O3S
• 平均质量: 370.5101
• 单一同位素质量: 370.20386184
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(CC3CC3)CCC2)CC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C17H30N4O3S/c1-18-9-11-20(12-10-18)25(23,24)21-8-6-17(14-21)5-2-7-19(16(17)22)13-15-3-4-15/h15H,2-14H2,1H3
• InChIKey: MYYSDWHMDVNWMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(4-methylpiperazin-1-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(4-methylpiperazin-1-ylsulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-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): -1.6984186
• LogD (pH = 7.4): -0.5886456
• Log P: -0.51699376
• 摩尔折射率: 97.0334 cm^3
• 极化性: 38.737602 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: -0.82
• LOG S: -2.51
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 2