8-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 327434
• 分子式: C18H29N5O2S
• 平均质量: 379.52016
• 单一同位素质量: 379.20419619
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCN(C)C)CCC2)c(nc(s1)N)C
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)c2sc(nc2C)N)CCC1=O)C
• InChI: InChI=1S/C18H29N5O2S/c1-13-15(26-17(19)20-13)16(25)23-8-4-6-18(12-23)7-5-14(24)22(11-18)10-9-21(2)3/h4-12H2,1-3H3,(H2,19,20)
• InChIKey: SQAPUMDJEKGZSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2-amino-4-methyl-1,3-thiazol-5-yl)carbonyl]-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.825029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7487617
• LogD (pH = 7.4): -0.99113256
• Log P: 0.10825998
• 摩尔折射率: 103.7147 cm^3
• 极化性: 39.11626 Å^3
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.88
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4