4-{1-oxaspiro[4.5]decan-3-yl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 501614
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c12c(ncn(c1=O)C1CC3(OC1)CCCCC3)sc1c2CCNC1
• Canonical SMILES: O=c1c2c(ncn1C1COC3(C1)CCCCC3)sc1c2CCNC1
• InChI: InChI=1S/C18H23N3O2S/c22-17-15-13-4-7-19-9-14(13)24-16(15)20-11-21(17)12-8-18(23-10-12)5-2-1-3-6-18/h11-12,19H,1-10H2
• InChIKey: BEGQPEKCJAKFCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-oxaspiro[4.5]decan-3-yl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-{1-oxaspiro[4.5]decan-3-yl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(1-oxaspiro[4.5]dec-3-yl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3618933
• LogD (pH = 7.4): 1.3646755
• Log P: 2.249798
• 摩尔折射率: 94.9174 cm^3
• 极化性: 35.738132 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.07
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 1