1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-3-(piperazin-1-yl)propan-1-one

• ChemBase编号: 717478
• 分子式: C16H30N4O
• 平均质量: 294.4356
• 单一同位素质量: 294.2419616
• SMILES: N1(C(=O)CCN2CCNCC2)CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)CCN1CCNCC1
• InChI: InChI=1S/C16H30N4O/c1-18-9-3-16(14-18)4-10-20(11-5-16)15(21)2-8-19-12-6-17-7-13-19/h17H,2-14H2,1H3
• InChIKey: OSCPODZVABMFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-3-(piperazin-1-yl)propan-1-one
• IUPAC传统名: 1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-3-(piperazin-1-yl)propan-1-one
• 别名: 2-methyl-8-(3-piperazin-1-ylpropanoyl)-2,8-diazaspiro[4.5]decane

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.52
• 极化表面积: 38.82 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -7.2251215
• LogD (pH = 7.4): -4.557283
• Log P: -0.5984785
• 摩尔折射率: 86.0787 cm^3
• 极化性: 33.80064 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3