3-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 365489
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C2N(CCC(=O)N3Cc4c(CC3)cccc4)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C21H27N3O2/c1-15-21(16(2)26-22-15)19-8-5-11-23(19)13-10-20(25)24-12-9-17-6-3-4-7-18(17)14-24/h3-4,6-7,19H,5,8-14H2,1-2H3
• InChIKey: IRXMLKYSGKSJPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethyl-1,2-oxazol-4-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-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 2-{3-[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9437689
• LogD (pH = 7.4): 0.699345
• Log P: 2.1954513
• 摩尔折射率: 103.3169 cm^3
• 极化性: 39.113113 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.7
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4