8-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 454312
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCc1nc(sc1)N)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)CCc1csc(n1)N)C
• InChI: InChI=1S/C17H27N5O3S/c1-20(2)9-10-22-12-17(25-16(22)24)5-7-21(8-6-17)14(23)4-3-13-11-26-15(18)19-13/h11H,3-10,12H2,1-2H3,(H2,18,19)
• InChIKey: JRERWERSTMHDRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.73421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1850944
• LogD (pH = 7.4): -1.368972
• Log P: -0.27211502
• 摩尔折射率: 99.8261 cm^3
• 极化性: 38.284584 Å^3
• 极化表面积: 92.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.42
• 极化表面积: 92.0 Å^2
• 可自由旋转的化学键: 6