2-methyl-8-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 615111
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(nc(N2CCC3(CN(CC3)C)CC2)cnc1)C(=O)N1CCCC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H27N5O/c1-21-9-4-18(14-21)5-10-22(11-6-18)16-13-19-12-15(20-16)17(24)23-7-2-3-8-23/h12-13H,2-11,14H2,1H3
• InChIKey: PELINNRONVOOOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-8-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-2,8-diazaspiro[4.5]decane
• 别名: 2-methyl-8-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6859016
• LogD (pH = 7.4): -1.4787554
• Log P: 0.7219174
• 摩尔折射率: 95.4627 cm^3
• 极化性: 35.802208 Å^3
• 极化表面积: 52.57 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: 0.73
• LOG S: -2.23
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2