3-[cyclopropyl(thiophen-3-ylmethyl)amino]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 530139
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: N1(C(=O)CCN(C2CC2)Cc2cscc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCN(C1CC1)Cc1ccsc1
• InChI: InChI=1S/C20H24N2OS/c23-20(22-10-7-17-3-1-2-4-18(17)14-22)8-11-21(19-5-6-19)13-16-9-12-24-15-16/h1-4,9,12,15,19H,5-8,10-11,13-14H2
• InChIKey: WAVWJXXXJVXDOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[cyclopropyl(thiophen-3-ylmethyl)amino]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 3-[cyclopropyl(thiophen-3-ylmethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• 别名: N-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]-N-(3-thienylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.29358524
• LogD (pH = 7.4): 2.0138838
• Log P: 3.2804163
• 摩尔折射率: 99.2395 cm^3
• 极化性: 38.257652 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.56
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6