4-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 864870
• 分子式: C18H29N5O2S
• 平均质量: 379.52016
• 单一同位素质量: 379.20419619
• SMILES: N1(C(=O)CCc2nc(sc2)N)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C18H29N5O2S/c1-3-22-9-8-18(7-6-16(22)25)13-23(11-10-21(18)2)15(24)5-4-14-12-26-17(19)20-14/h12H,3-11,13H2,1-2H3,(H2,19,20)
• InChIKey: YGHSHUFVCLSOJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

Provided by Chembridge

• Log P: 0.89
• LOG S: -2.73
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 102.95 cm^3
• 极化性: 39.38757 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
• Acid pKa: 16.73421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4891589
• LogD (pH = 7.4): -0.70932126
• Log P: -0.19603004