8-(5-methoxypyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 733103
• 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(c1ncc(cn1)OC)CCC2)Cc1ncccc1
• Canonical SMILES: COc1cnc(nc1)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-27-17-11-22-19(23-12-17)24-10-4-7-20(14-24)8-6-18(26)25(15-20)13-16-5-2-3-9-21-16/h2-3,5,9,11-12H,4,6-8,10,13-15H2,1H3
• InChIKey: BMBNUOXWIAQAPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methoxypyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-methoxypyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(5-methoxy-2-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): 1.2894922
• LogD (pH = 7.4): 1.3073844
• Log P: 1.3076174
• 摩尔折射率: 102.5017 cm^3
• 极化性: 39.0708 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: 2.01
• LOG S: -2.3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4