9-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 533466
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc(nc2c1CCNC2)c1ccncc1)N1CC2(OCC1)CCCC2
• Canonical SMILES: n1ccc(cc1)c1nc(N2CCOC3(C2)CCCC3)c2c(n1)CNCC2
• InChI: InChI=1S/C20H25N5O/c1-2-7-20(6-1)14-25(11-12-26-20)19-16-5-10-22-13-17(16)23-18(24-19)15-3-8-21-9-4-15/h3-4,8-9,22H,1-2,5-7,10-14H2
• InChIKey: YSMMMIXIHAYIJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-6-oxa-9-azaspiro[4.5]decane
• 别名: 4-(6-oxa-9-azaspiro[4.5]dec-9-yl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.05348265
• LogD (pH = 7.4): 1.7043799
• Log P: 2.4969246
• 摩尔折射率: 112.1313 cm^3
• 极化性: 39.26097 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.52
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 2