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

• ChemBase编号: 458983
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)CCN(Cc2ncccc2)CC2OCCC2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C23H29N3O2/c27-23(26-14-10-19-6-1-2-7-20(19)16-26)11-13-25(18-22-9-5-15-28-22)17-21-8-3-4-12-24-21/h1-4,6-8,12,22H,5,9-11,13-18H2
• InChIKey: JGHYYDUUYBSKIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]propan-1-one
• 别名: 3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxo-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4450582
• LogD (pH = 7.4): 2.0273767
• Log P: 2.3167982
• 摩尔折射率: 110.4981 cm^3
• 极化性: 43.08868 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.85
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7