1'-(2-propyl-1,3-thiazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]

• ChemBase编号: 459668
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCC2(c3c(CC2)cccc3)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C20H24N2OS/c1-2-5-18-21-17(14-24-18)19(23)22-12-10-20(11-13-22)9-8-15-6-3-4-7-16(15)20/h3-4,6-7,14H,2,5,8-13H2,1H3
• InChIKey: KQDSRQGTRNNNSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2-propyl-1,3-thiazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-(2-propyl-1,3-thiazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]
• 别名: 1'-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2049804
• LogD (pH = 7.4): 4.2049823
• Log P: 4.2049823
• 摩尔折射率: 97.9345 cm^3
• 极化性: 37.33835 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.77
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3