9-(3-methoxypyrazin-2-yl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 530314
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)CCC2(C1)CCN(c1c(nccn1)OC)CC2)CCc1ccncc1
• Canonical SMILES: COc1nccnc1N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C21H27N5O2/c1-28-20-19(23-11-12-24-20)25-14-7-21(8-15-25)6-2-18(27)26(16-21)13-5-17-3-9-22-10-4-17/h3-4,9-12H,2,5-8,13-16H2,1H3
• InChIKey: BNGZVDMKWBGYSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-methoxypyrazin-2-yl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-methoxypyrazin-2-yl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-methoxypyrazin-2-yl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2408477
• LogD (pH = 7.4): 1.3554571
• Log P: 1.3571938
• 摩尔折射率: 107.6358 cm^3
• 极化性: 40.91074 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.72
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5