4-{4-[4-(adamantan-2-yl)piperazine-1-carbonyl]piperidin-1-yl}-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 575253
• 分子式: C33H41N5O3S
• 平均质量: 587.77534
• 单一同位素质量: 587.2930112
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)CC1)C(c1nccs1)C
• Canonical SMILES: O=C(N1CCN(CC1)C1C2CC3CC1CC(C2)C3)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C
• InChI: InChI=1S/C33H41N5O3S/c1-20(30-34-7-14-42-30)38-32(40)26-3-2-4-27(28(26)33(38)41)35-8-5-23(6-9-35)31(39)37-12-10-36(11-13-37)29-24-16-21-15-22(18-24)19-25(29)17-21/h2-4,7,14,20-25,29H,5-6,8-13,15-19H2,1H3
• InChIKey: UYGPTTTZXDTSLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(adamantan-2-yl)piperazine-1-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-{4-[4-(adamantan-2-yl)piperazine-1-carbonyl]piperidin-1-yl}-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-(4-{[4-(2-adamantyl)-1-piperazinyl]carbonyl}-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7033049
• LogD (pH = 7.4): 2.3811765
• Log P: 3.7867818
• 摩尔折射率: 163.7798 cm^3
• 极化性: 62.268177 Å^3
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.47
• LOG S: -5.64
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5