2-(oxolan-2-ylmethyl)-4-[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 398259
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2Cc3c(CC2)cccc3)CCC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C28H31N3O4/c32-26(30-14-12-19-6-1-2-7-20(19)16-30)21-8-4-13-29(17-21)24-11-3-10-23-25(24)28(34)31(27(23)33)18-22-9-5-15-35-22/h1-3,6-7,10-11,21-22H,4-5,8-9,12-18H2
• InChIKey: QBGXKRWRKZCOOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-4-[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-piperidinyl]-2-(tetrahydro-2-furanylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0774825
• LogD (pH = 7.4): 3.0775208
• Log P: 3.0775213
• 摩尔折射率: 134.6605 cm^3
• 极化性: 50.36575 Å^3
• 极化表面积: 70.16 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: 3.82
• LOG S: -5.14
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4