2-methyl-1-(4-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl)propan-1-one

• ChemBase编号: 539410
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(C(=O)C(C)C)CC2(OCCN(C2)Cc2cnc(nc2)C(C)C)COCC1
• Canonical SMILES: CC(C(=O)N1CCOCC2(C1)OCCN(C2)Cc1cnc(nc1)C(C)C)C
• InChI: InChI=1S/C20H32N4O3/c1-15(2)18-21-9-17(10-22-18)11-23-5-8-27-20(12-23)13-24(6-7-26-14-20)19(25)16(3)4/h9-10,15-16H,5-8,11-14H2,1-4H3
• InChIKey: KSAYFHAUONNNPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(4-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl)propan-1-one
• IUPAC传统名: 1-{4-[(2-isopropylpyrimidin-5-yl)methyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl}-2-methylpropan-1-one
• 别名: 11-isobutyryl-4-[(2-isopropyl-5-pyrimidinyl)methyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.83876264
• LogD (pH = 7.4): 1.4359046
• Log P: 1.4525949
• 摩尔折射率: 104.2913 cm^3
• 极化性: 40.59916 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.65
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4