1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 849510
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)CCc2nccnc2)CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)CCc1cnccn1)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-26-17-20(19-5-3-2-4-6-19)15-23(18-26)9-13-27(14-10-23)22(28)8-7-21-16-24-11-12-25-21/h2-6,11-12,16,20H,7-10,13-15,17-18H2,1H3
• InChIKey: KLEMQYBBOXRMOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-3-(pyrazin-2-yl)propan-1-one
• 别名: 2-methyl-4-phenyl-9-(3-pyrazin-2-ylpropanoyl)-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 极化性: 43.274895 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8784498
• LogD (pH = 7.4): -0.49700692
• Log P: 1.4697638
• 摩尔折射率: 110.9478 cm^3

Provided by Chembridge

• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.92