13-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

• ChemBase编号: 560512
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c12nc3c(n1ccs2)C(CC1=C(CCCC1(C)C)C)CC(=O)NC3
• Canonical SMILES: O=C1NCc2c(C(C1)CC1=C(C)CCCC1(C)C)n1c(n2)scc1
• InChI: InChI=1S/C19H25N3OS/c1-12-5-4-6-19(2,3)14(12)9-13-10-16(23)20-11-15-17(13)22-7-8-24-18(22)21-15/h7-8,13H,4-6,9-11H2,1-3H3,(H,20,23)
• InChIKey: PBUKFLKOBHUETC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• IUPAC传统名: 13-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-5,6,8,9-tetrahydro-7H-[1,3]thiazolo[3',2':1,2]imidazo[4,5-c]azepin-7-one

理论计算性质

JChem

• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.176721
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7192674
• LogD (pH = 7.4): 2.724978
• Log P: 2.7250514
• 摩尔折射率: 108.5825 cm^3
• 极化性: 37.25761 Å^3

Provided by Chembridge

• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.01