8-(6-methoxypyrimidin-4-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 474019
• 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(c1cc(ncn1)OC)CCC2)Cc1ncccc1
• Canonical SMILES: COc1ncnc(c1)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-27-18-11-17(22-15-23-18)24-10-4-7-20(13-24)8-6-19(26)25(14-20)12-16-5-2-3-9-21-16/h2-3,5,9,11,15H,4,6-8,10,12-14H2,1H3
• InChIKey: OZRQANKZUUDWRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methoxypyrimidin-4-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(6-methoxypyrimidin-4-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(6-methoxy-4-pyrimidinyl)-2-(2-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): 1.7304208
• LogD (pH = 7.4): 1.8165674
• Log P: 1.8177465
• 摩尔折射率: 103.1827 cm^3
• 极化性: 39.06612 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: 1.35
• LOG S: -1.73
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4