6,6-dimethyl-N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 637865
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: N1C(=O)C(SCC1C(=O)NCC(N1Cc2c(CC1)cccc2)(C)C)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C20H29N3O2S/c1-19(2,23-10-9-14-7-5-6-8-15(14)11-23)13-21-17(24)16-12-26-20(3,4)18(25)22-16/h5-8,16H,9-13H2,1-4H3,(H,21,24)(H,22,25)
• InChIKey: GXLQVWQNVIULSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.31282
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.63433355
• LogD (pH = 7.4): 1.139167
• Log P: 1.964113
• 摩尔折射率: 106.8313 cm^3
• 极化性: 41.581055 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.74
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4