3-[({10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)methyl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 552494
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: S1(=O)(=O)CC(CNc2c3Cc4c(OCc3ncn2)cccc4)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)CNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H19N3O3S/c21-24(22)6-5-12(10-24)8-18-17-14-7-13-3-1-2-4-16(13)23-9-15(14)19-11-20-17/h1-4,11-12H,5-10H2,(H,18,19,20)
• InChIKey: AORVYNWVFUWFDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)methyl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-ylamino}methyl)-1λ^6-thiolane-1,1-dione
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.838097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7731574
• LogD (pH = 7.4): 0.78132015
• Log P: 0.78142524
• 摩尔折射率: 93.4106 cm^3
• 极化性: 35.497623 Å^3
• 极化表面积: 81.18 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.59
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 3