3-[2-(dimethylamino)ethyl]-8-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 864420
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCN(C)C)CC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCN(C)C)C
• InChI: InChI=1S/C17H27N5O3S/c1-12-13(26-15(18-2)19-12)14(23)21-7-5-17(6-8-21)11-22(16(24)25-17)10-9-20(3)4/h5-11H2,1-4H3,(H,18,19)
• InChIKey: HERIHNGQVRHOFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 15.841584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8573008
• LogD (pH = 7.4): -1.1012815
• Log P: -0.0052513634
• 摩尔折射率: 101.4665 cm^3
• 极化性: 38.017227 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.99
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5