8-(2-ethylpyrimidine-5-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 724219
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)c1cnc(nc1)CC)CC2
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-3-20-23-14-19(15-24-20)21(27)26-11-9-22(10-12-26)13-18(16-25(22)2)17-7-5-4-6-8-17/h4-8,14-15,18H,3,9-13,16H2,1-2H3
• InChIKey: RVXMEMIMCYPEKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-ethylpyrimidine-5-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(2-ethylpyrimidine-5-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-[(2-ethyl-5-pyrimidinyl)carbonyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3283447
• LogD (pH = 7.4): -0.06821417
• Log P: 2.2049804
• 摩尔折射率: 108.2937 cm^3
• 极化性: 41.142506 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.25
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3