9-ethyl-1-methyl-4-(1,3-thiazol-4-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 735473
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: C12(N(CCN(C1)Cc1ncsc1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ncsc1
• InChI: InChI=1S/C16H26N4OS/c1-3-20-7-6-16(5-4-15(20)21)12-19(9-8-18(16)2)10-14-11-22-13-17-14/h11,13H,3-10,12H2,1-2H3
• InChIKey: XSCYUZZOYREFQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4998376
• LogD (pH = 7.4): -0.74826056
• Log P: 0.37487215
• 摩尔折射率: 89.6964 cm^3
• 极化性: 34.850975 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.03
• LOG S: -2.89
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3