4-{[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amino}-1λ4-thian-1-one

• ChemBase编号: 497863
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: S1(=O)CCC(NC(CN2Cc3c(CC2)cccc3)C)CC1
• Canonical SMILES: CC(NC1CCS(=O)CC1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H26N2OS/c1-14(18-17-7-10-21(20)11-8-17)12-19-9-6-15-4-2-3-5-16(15)13-19/h2-5,14,17-18H,6-13H2,1H3
• InChIKey: LXCHOHMXVIMSHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amino}-1λ^4-thian-1-one
• IUPAC传统名: 4-{[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]amino}-1λ^4-thian-1-one
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]tetrahydro-2H-thiopyran-4-amine 1-oxide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8206031
• LogD (pH = 7.4): -1.5028211
• Log P: 0.73985213
• 摩尔折射率: 91.1863 cm^3
• 极化性: 35.727684 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 1.06
• LOG S: -1.33
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4