3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 593736
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nonc1C)C1N(CCC(=O)N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCN1CCCC1c1nonc1C
• InChI: InChI=1S/C19H24N4O2/c1-14-19(21-25-20-14)17-7-4-10-22(17)12-9-18(24)23-11-8-15-5-2-3-6-16(15)13-23/h2-3,5-6,17H,4,7-13H2,1H3
• InChIKey: QATZCYIXDSVLSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 2-{3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.71569383
• LogD (pH = 7.4): 0.98609394
• Log P: 1.4538509
• 摩尔折射率: 96.6487 cm^3
• 极化性: 36.49011 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.45
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4