4-[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 325369
• 分子式: C30H35N3O6
• 平均质量: 533.6154
• 单一同位素质量: 533.25258586
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)CC1)CC1OCCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C30H35N3O6/c1-37-25-15-20-10-13-32(17-21(20)16-26(25)38-2)28(34)19-8-11-31(12-9-19)24-7-3-6-23-27(24)30(36)33(29(23)35)18-22-5-4-14-39-22/h3,6-7,15-16,19,22H,4-5,8-14,17-18H2,1-2H3
• InChIKey: SJFCNKLHEGRQIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-1-piperidinyl}-2-(tetrahydro-2-furanylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.6061492
• LogD (pH = 7.4): 2.6062696
• Log P: 2.6062713
• 摩尔折射率: 147.7409 cm^3
• 极化性: 55.434143 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.84
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 4