4-(7-{spiro[2.3]hexane-1-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl)morpholine

• ChemBase编号: 764480
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C1(C2(C1)CCC2)C(=O)N1Cc2c(c(N3CCOCC3)ncn2)CC1
• Canonical SMILES: O=C(C1CC21CCC2)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C18H24N4O2/c23-17(14-10-18(14)3-1-4-18)22-5-2-13-15(11-22)19-12-20-16(13)21-6-8-24-9-7-21/h12,14H,1-11H2
• InChIKey: VKNJLUQNJJQGFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-{spiro[2.3]hexane-1-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl)morpholine
• IUPAC传统名: 4-(7-{spiro[2.3]hexane-1-carbonyl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl)morpholine
• 别名: 4-morpholin-4-yl-7-(spiro[2.3]hex-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.15426
• LogD (pH = 7.4): 1.170877
• Log P: 1.1710931
• 摩尔折射率: 91.3619 cm^3
• 极化性: 34.46044 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.18
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2