2-methyl-8-[2-(piperidin-1-yl)-1,3-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 675209
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(nc(sc1)N1CCCCC1)C(=O)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1csc(n1)N1CCCCC1
• InChI: InChI=1S/C18H26N4O2S/c1-20-13-18(11-15(20)23)5-9-21(10-6-18)16(24)14-12-25-17(19-14)22-7-3-2-4-8-22/h12H,2-11,13H2,1H3
• InChIKey: BDHSDCPVRAVOSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[2-(piperidin-1-yl)-1,3-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-[2-(piperidin-1-yl)-1,3-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-{[2-(1-piperidinyl)-1,3-thiazol-4-yl]carbonyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3985147
• LogD (pH = 7.4): 1.398516
• Log P: 1.398516
• 摩尔折射率: 98.3712 cm^3
• 极化性: 36.947514 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.73
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2