N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 761256
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: N1C(=O)C(SCC1C(=O)NCCN1c2c(CC1)cccc2)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C17H23N3O2S/c1-17(2)16(22)19-13(11-23-17)15(21)18-8-10-20-9-7-12-5-3-4-6-14(12)20/h3-6,13H,7-11H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: IOCPTIVSJSJXFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.318559
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4262727
• LogD (pH = 7.4): 1.4334688
• Log P: 1.4336084
• 摩尔折射率: 93.6602 cm^3
• 极化性: 35.680748 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: 2
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.82
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4