9-[3-(dimethylamino)pyrazin-2-yl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 407397
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(c1c(nccn1)N(C)C)CC2)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)c1nccnc1N(C)C
• InChI: InChI=1S/C22H29N5O/c1-25(2)19-20(24-12-11-23-19)27-13-9-22(10-14-27)15-18(21(28)26(3)16-22)17-7-5-4-6-8-17/h4-8,11-12,18H,9-10,13-16H2,1-3H3
• InChIKey: WELIAJBHNNGCEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(dimethylamino)pyrazin-2-yl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(dimethylamino)pyrazin-2-yl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[3-(dimethylamino)-2-pyrazinyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5036416
• LogD (pH = 7.4): 2.5042298
• Log P: 2.5042374
• 摩尔折射率: 113.06 cm^3
• 极化性: 42.256588 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.52
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3