4-[2-methyl-6-(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)pyrimidin-4-yl]morpholine

• ChemBase编号: 369778
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(c2cc(nc(n2)C)N2CCOCC2)CC1
• Canonical SMILES: O=C(C1CC21CCC2)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C21H30N4O2/c1-15-22-18(13-19(23-15)24-9-11-27-12-10-24)16-3-7-25(8-4-16)20(26)17-14-21(17)5-2-6-21/h13,16-17H,2-12,14H2,1H3
• InChIKey: HWMSWOLHSNSVHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-6-(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[2-methyl-6-(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)pyrimidin-4-yl]morpholine
• 别名: 4-{2-methyl-6-[1-(spiro[2.3]hex-1-ylcarbonyl)-4-piperidinyl]-4-pyrimidinyl}morpholine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.26
• LOG S: -2.98
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.968771
• LogD (pH = 7.4): 2.3549652
• Log P: 2.3630168
• 摩尔折射率: 104.974 cm^3
• 极化性: 39.899315 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0