1,9-dimethyl-4-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 619986
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(sc(nn1)c1ccccc1)N1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C19H25N5OS/c1-22-11-10-19(9-8-16(22)25)14-24(13-12-23(19)2)18-21-20-17(26-18)15-6-4-3-5-7-15/h3-7H,8-14H2,1-2H3
• InChIKey: BMNIYDGLQYULDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.412159
• LogD (pH = 7.4): 1.3323617
• Log P: 1.9285129
• 摩尔折射率: 116.0536 cm^3
• 极化性: 40.184902 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.91
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2