9-(2-methylpyrimidine-5-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 483747
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cnc(nc1)C)CC2)CC1OCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C20H28N4O3/c1-15-21-11-16(12-22-15)19(26)23-8-6-20(7-9-23)5-4-18(25)24(14-20)13-17-3-2-10-27-17/h11-12,17H,2-10,13-14H2,1H3
• InChIKey: PIOSKVNBNVXQIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methylpyrimidine-5-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-methylpyrimidine-5-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-methylpyrimidin-5-yl)carbonyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-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): 0.088242784
• LogD (pH = 7.4): 0.08826116
• Log P: 0.08826139
• 摩尔折射率: 101.6353 cm^3
• 极化性: 38.67978 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: -1.09
• LOG S: -2.29
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3