2-(4-methylpiperazine-1-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 425191
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: C12(C(=O)N(CCC2)CCC)CN(C(=O)N2CCN(CC2)C)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C17H30N4O2/c1-3-7-19-8-4-5-17(15(19)22)6-9-21(14-17)16(23)20-12-10-18(2)11-13-20/h3-14H2,1-2H3
• InChIKey: ZWSRULSHDXZEOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpiperazine-1-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-methylpiperazine-1-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-methyl-1-piperazinyl)carbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2022778
• LogD (pH = 7.4): 0.09044997
• Log P: 0.20922936
• 摩尔折射率: 90.665 cm^3
• 极化性: 34.946804 Å^3
• 极化表面积: 47.1 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: 3
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.58
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2