N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]thian-4-amine

• ChemBase编号: 828543
• 分子式: C17H26N2S
• 平均质量: 290.46674
• 单一同位素质量: 290.18166984
• SMILES: N1(c2c(CCC1)cccc2)CCCNC1CCSCC1
• Canonical SMILES: S1CCC(CC1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C17H26N2S/c1-2-7-17-15(5-1)6-3-11-19(17)12-4-10-18-16-8-13-20-14-9-16/h1-2,5,7,16,18H,3-4,6,8-14H2
• InChIKey: ZTCPOBLUATWUCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]thian-4-amine
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thian-4-amine
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.15154742
• LogD (pH = 7.4): 0.3380421
• Log P: 3.1139634
• 摩尔折射率: 90.4401 cm^3
• 极化性: 34.811047 Å^3
• 极化表面积: 15.27 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: 1
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.27
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 5