8-(2,4-dimethylpyrimidine-5-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 433334
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CCCOC)CC2)c(nc(nc1)C)C
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C19H28N4O3/c1-14-16(12-20-15(2)21-14)18(25)22-8-5-19(6-9-22)11-17(24)23(13-19)7-4-10-26-3/h12H,4-11,13H2,1-3H3
• InChIKey: PERJGZJFPKTADW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,4-dimethylpyrimidine-5-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2,4-dimethylpyrimidine-5-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2,4-dimethyl-5-pyrimidinyl)carbonyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4942329
• LogD (pH = 7.4): -0.49398163
• Log P: -0.4939784
• 摩尔折射率: 99.28 cm^3
• 极化性: 37.48879 Å^3
• 极化表面积: 75.63 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: -0.63
• LOG S: -2.6
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5