8-(3-methoxypyrazin-2-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 774400
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)CCC2(C1)CN(c1c(nccn1)OC)CCC2)Cc1cnccc1
• Canonical SMILES: COc1nccnc1N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C20H25N5O2/c1-27-19-18(22-9-10-23-19)24-11-3-6-20(14-24)7-5-17(26)25(15-20)13-16-4-2-8-21-12-16/h2,4,8-10,12H,3,5-7,11,13-15H2,1H3
• InChIKey: LTKNGIODDKNSJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methoxypyrazin-2-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-methoxypyrazin-2-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-methoxy-2-pyrazinyl)-2-(3-pyridinylmethyl)-2,8-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): 1.1521128
• LogD (pH = 7.4): 1.2234298
• Log P: 1.2244401
• 摩尔折射率: 102.7268 cm^3
• 极化性: 39.07083 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.23
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4