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

• ChemBase编号: 818024
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: c1(nc(sc1)c1cnccc1)C(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1csc(n1)c1cccnc1
• InChI: InChI=1S/C17H18N4O3S/c1-20-11-17(24-16(20)23)4-7-21(8-5-17)15(22)13-10-25-14(19-13)12-3-2-6-18-9-12/h2-3,6,9-10H,4-5,7-8,11H2,1H3
• InChIKey: HPEVVZZTJIGQHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7364677
• LogD (pH = 7.4): 0.7480642
• Log P: 0.74821454
• 摩尔折射率: 101.9774 cm^3
• 极化性: 35.579967 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.34
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 2