1'-(dimethyl-1,3-thiazole-5-carbonyl)spiro[indene-1,4'-piperidine]

• ChemBase编号: 400891
• 分子式: C19H20N2OS
• 平均质量: 324.4399
• 单一同位素质量: 324.12963427
• SMILES: c1(C(=O)N2CCC3(C=Cc4c3cccc4)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCC2(CC1)C=Cc1c2cccc1)C
• InChI: InChI=1S/C19H20N2OS/c1-13-17(23-14(2)20-13)18(22)21-11-9-19(10-12-21)8-7-15-5-3-4-6-16(15)19/h3-8H,9-12H2,1-2H3
• InChIKey: XGXWHASLPRUAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(dimethyl-1,3-thiazole-5-carbonyl)spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-(dimethyl-1,3-thiazole-5-carbonyl)spiro[indene-1,4'-piperidine]
• 别名: 1'-[(2,4-dimethyl-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): 2.658526
• LogD (pH = 7.4): 2.6586144
• Log P: 2.6586156
• 摩尔折射率: 94.5708 cm^3
• 极化性: 35.32467 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.88
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1