8-[(2-ethylpyrimidin-5-yl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 327452
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cnc(nc1)CC)CC2)CC(C)C
• Canonical SMILES: CCc1ncc(cn1)CN1CCC2(CC1)CC(=O)N(C2)CC(C)C
• InChI: InChI=1S/C19H30N4O/c1-4-17-20-10-16(11-21-17)13-22-7-5-19(6-8-22)9-18(24)23(14-19)12-15(2)3/h10-11,15H,4-9,12-14H2,1-3H3
• InChIKey: WAXMVFQBGYWNDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-ethylpyrimidin-5-yl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2-ethylpyrimidin-5-yl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2-ethyl-5-pyrimidinyl)methyl]-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4296905
• LogD (pH = 7.4): 1.3204687
• Log P: 1.9073023
• 摩尔折射率: 96.8216 cm^3
• 极化性: 37.358486 Å^3
• 极化表面积: 49.33 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: 1.4
• LOG S: -2.81
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5