3-[(3S)-3-ethylmorpholin-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 543709
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)CCN2[C@H](COCC2)CC)Cc2c(CC1)cccc2
• Canonical SMILES: CC[C@H]1COCCN1CCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H26N2O2/c1-2-17-14-22-12-11-19(17)10-8-18(21)20-9-7-15-5-3-4-6-16(15)13-20/h3-6,17H,2,7-14H2,1H3/t17-/m0/s1
• InChIKey: AUGYIXUZXAEEHN-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S)-3-ethylmorpholin-4-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-[(3S)-3-ethylmorpholin-4-yl]propan-1-one
• 别名: 2-{3-[(3S)-3-ethylmorpholin-4-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): -0.17769502
• LogD (pH = 7.4): 1.5353854
• Log P: 2.0305336
• 摩尔折射率: 88.3272 cm^3
• 极化性: 34.39147 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.4
• LOG S: -3.46
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4