7-{1-phenylspiro[2.4]heptane-1-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 702790
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: C1(C2(C1)CCCC2)(C(=O)N1Cc2c(c(=O)[nH]cn2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1(CC21CCCC2)c1ccccc1)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C21H23N3O2/c25-18-16-8-11-24(12-17(16)22-14-23-18)19(26)21(15-6-2-1-3-7-15)13-20(21)9-4-5-10-20/h1-3,6-7,14H,4-5,8-13H2,(H,22,23,25)
• InChIKey: OTYWBSDEYZLSNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{1-phenylspiro[2.4]heptane-1-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-{1-phenylspiro[2.4]heptane-1-carbonyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(1-phenylspiro[2.4]hept-1-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9370534
• LogD (pH = 7.4): 1.9329855
• Log P: 1.9371307
• 摩尔折射率: 99.2642 cm^3
• 极化性: 37.93768 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.96
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2