2-(3-methoxypropyl)-8-(trimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 846752
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(c(c(nc(n1)C)C)C)N1CC2(CN(C(=O)CC2)CCCOC)CCC1
• Canonical SMILES: COCCCN1CC2(CCCN(C2)c2nc(C)nc(c2C)C)CCC1=O
• InChI: InChI=1S/C20H32N4O2/c1-15-16(2)21-17(3)22-19(15)24-10-5-8-20(14-24)9-7-18(25)23(13-20)11-6-12-26-4/h5-14H2,1-4H3
• InChIKey: FCCBIXOVXIUFOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-(trimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-(trimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-8-(2,5,6-trimethyl-4-pyrimidinyl)-2,8-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): 0.8749023
• LogD (pH = 7.4): 2.0590878
• Log P: 2.1519403
• 摩尔折射率: 104.6385 cm^3
• 极化性: 39.3582 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.38
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5