N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 728978
• 分子式: C14H24N6OS
• 平均质量: 324.44496
• 单一同位素质量: 324.17323042
• SMILES: s1c(nnc1CCNC(=O)C1N(CC2(C1)CCNCC2)C)N
• Canonical SMILES: CN1CC2(CC1C(=O)NCCc1nnc(s1)N)CCNCC2
• InChI: InChI=1S/C14H24N6OS/c1-20-9-14(3-6-16-7-4-14)8-10(20)12(21)17-5-2-11-18-19-13(15)22-11/h10,16H,2-9H2,1H3,(H2,15,19)(H,17,21)
• InChIKey: ADEVNEWEFZLAGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.114631
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.914714
• LogD (pH = 7.4): -4.665012
• Log P: -1.0293082
• 摩尔折射率: 88.3217 cm^3
• 极化性: 33.32402 Å^3
• 极化表面积: 96.17 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: 5
• 质子供体: 3
• Log P: -1.04
• LOG S: -1.99
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4