9-methyl-3-[3-(piperazin-1-yl)propanoyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 573981
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: N1(C(=O)CCN2CCNCC2)CCC2(CCN(C(=O)CC2)C)CC1
• Canonical SMILES: CN1CCC2(CCC1=O)CCN(CC2)C(=O)CCN1CCNCC1
• InChI: InChI=1S/C18H32N4O2/c1-20-11-5-18(4-2-16(20)23)6-12-22(13-7-18)17(24)3-10-21-14-8-19-9-15-21/h19H,2-15H2,1H3
• InChIKey: IQTASHYMNALZDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-3-[3-(piperazin-1-yl)propanoyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-methyl-3-[3-(piperazin-1-yl)propanoyl]-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 9-methyl-3-(3-piperazin-1-ylpropanoyl)-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0701337
• LogD (pH = 7.4): -2.7206914
• Log P: -0.8171488
• 摩尔折射率: 95.0602 cm^3
• 极化性: 37.170055 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.02
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3