4-{[1-(hydroxymethyl)cyclobutyl]methyl}-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase编号: 343846
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c12c(ncn(c1=O)CC1(CO)CCC1)sc1c2CCCCC1
• Canonical SMILES: OCC1(CCC1)Cn1cnc2c(c1=O)c1CCCCCc1s2
• InChI: InChI=1S/C17H22N2O2S/c20-10-17(7-4-8-17)9-19-11-18-15-14(16(19)21)12-5-2-1-3-6-13(12)22-15/h11,20H,1-10H2
• InChIKey: VDNYWXMFQDSBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(hydroxymethyl)cyclobutyl]methyl}-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-{[1-(hydroxymethyl)cyclobutyl]methyl}-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• 别名: 3-{[1-(hydroxymethyl)cyclobutyl]methyl}-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 15.069757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.245766
• LogD (pH = 7.4): 3.2464845
• Log P: 3.2464938
• 摩尔折射率: 88.7989 cm^3
• 极化性: 32.945503 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.18
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3