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

• ChemBase编号: 708871
• 分子式: C14H23N5OS
• 平均质量: 309.43032
• 单一同位素质量: 309.16233138
• SMILES: c1(nnc(s1)C)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1nnc(s1)C
• InChI: InChI=1S/C14H23N5OS/c1-11-16-17-13(21-11)9-19-8-7-18(2)14(10-19)4-3-12(20)15-6-5-14/h3-10H2,1-2H3,(H,15,20)
• InChIKey: BSIRUCTUCFNXHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.873597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6366916
• LogD (pH = 7.4): -1.8627099
• Log P: -0.9745993
• 摩尔折射率: 84.4638 cm^3
• 极化性: 32.097126 Å^3
• 极化表面积: 61.36 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: 5
• 质子供体: 1
• Log P: -1.01
• LOG S: -1.9
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2