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

• ChemBase编号: 531062
• 分子式: C28H28N4O3S
• 平均质量: 500.61192
• 单一同位素质量: 500.18821178
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2Cc3c(CC2)cccc3)CCC1)C(c1nccs1)C
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C
• InChI: InChI=1S/C28H28N4O3S/c1-18(25-29-12-15-36-25)32-27(34)22-9-4-10-23(24(22)28(32)35)30-13-5-8-21(17-30)26(33)31-14-11-19-6-2-3-7-20(19)16-31/h2-4,6-7,9-10,12,15,18,21H,5,8,11,13-14,16-17H2,1H3
• InChIKey: SMMQJCRXNXQQOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]-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-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-piperidinyl]-2-[1-(1,3-thiazol-2-yl)ethyl]-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): 3.6839278
• LogD (pH = 7.4): 3.6841264
• Log P: 3.6841288
• 摩尔折射率: 140.0477 cm^3
• 极化性: 52.25586 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -5.55
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4