N-(cyclopropylmethyl)-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-propylpiperidine-3-carboxamide

• ChemBase编号: 750053
• 分子式: C26H32N4O3S
• 平均质量: 480.62228
• 单一同位素质量: 480.2195119
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CC2CC2)CCC)CCC1)C(c1nccs1)C
• Canonical SMILES: CCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C)CC1CC1
• InChI: InChI=1S/C26H32N4O3S/c1-3-12-29(15-18-9-10-18)24(31)19-6-5-13-28(16-19)21-8-4-7-20-22(21)26(33)30(25(20)32)17(2)23-27-11-14-34-23/h4,7-8,11,14,17-19H,3,5-6,9-10,12-13,15-16H2,1-2H3
• InChIKey: HYLIURNHXIQCGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-propylpiperidine-3-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl}-N-propylpiperidine-3-carboxamide
• 别名: N-(cyclopropylmethyl)-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-propyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5794718
• LogD (pH = 7.4): 3.5796723
• Log P: 3.5796747
• 摩尔折射率: 133.3401 cm^3
• 极化性: 50.04782 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.5
• LOG S: -5.27
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6