4-[4-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)piperidin-1-yl]-2-[1-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 391451
• 分子式: C33H33N3O3S
• 平均质量: 551.69842
• 单一同位素质量: 551.22426293
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCC3(C=Cc4c3cccc4)CC2)CC1)C(c1sccc1)C
• Canonical SMILES: O=C(N1CCC2(CC1)C=Cc1c2cccc1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C(c1cccs1)C
• InChI: InChI=1S/C33H33N3O3S/c1-22(28-10-5-21-40-28)36-31(38)25-7-4-9-27(29(25)32(36)39)34-17-12-24(13-18-34)30(37)35-19-15-33(16-20-35)14-11-23-6-2-3-8-26(23)33/h2-11,14,21-22,24H,12-13,15-20H2,1H3
• InChIKey: STFHTTXEPCOXOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)piperidin-1-yl]-2-[1-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)piperidin-1-yl]-2-[1-(thiophen-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)-1-piperidinyl]-2-[1-(2-thienyl)ethyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.134183
• LogD (pH = 7.4): 5.134301
• Log P: 5.1343026
• 摩尔折射率: 160.1752 cm^3
• 极化性: 59.580303 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 5.05
• LOG S: -7.59
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4