1'-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]spiro[indene-1,4'-piperidine]

• ChemBase编号: 786923
• 分子式: C21H24N2OS
• 平均质量: 352.49306
• 单一同位素质量: 352.1609344
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C21H24N2OS/c1-14(2)19-22-15(3)18(25-19)20(24)23-12-10-21(11-13-23)9-8-16-6-4-5-7-17(16)21/h4-9,14H,10-13H2,1-3H3
• InChIKey: ZCKGDPMTBGCXHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)spiro[indene-1,4'-piperidine]
• 别名: 1'-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]spiro[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): 3.9020824
• LogD (pH = 7.4): 3.902137
• Log P: 3.9021375
• 摩尔折射率: 103.7722 cm^3
• 极化性: 39.008076 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.83
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2