6,6-dimethyl-5-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]thiomorpholine-3-carboxamide

• ChemBase编号: 584962
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: N1C(=O)C(SCC1C(=O)NCCCN1c2c(CCC1)cccc2)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H27N3O2S/c1-19(2)18(24)21-15(13-25-19)17(23)20-10-6-12-22-11-5-8-14-7-3-4-9-16(14)22/h3-4,7,9,15H,5-6,8,10-13H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: BFBXGMPPFTUULF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-5-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]thiomorpholine-3-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.2076
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6468269
• LogD (pH = 7.4): 1.9328774
• Log P: 1.9381368
• 摩尔折射率: 103.1266 cm^3
• 极化性: 39.35987 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.76
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5