2-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 326958
• 分子式: C16H27N5OS2
• 平均质量: 369.54848
• 单一同位素质量: 369.16570251
• SMILES: s1c(nnc1C)SCCCNC(=O)C1N(CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCCCSc1nnc(s1)C)CCNCC2
• InChI: InChI=1S/C16H27N5OS2/c1-12-19-20-15(24-12)23-9-3-6-18-14(22)13-10-16(11-21(13)2)4-7-17-8-5-16/h13,17H,3-11H2,1-2H3,(H,18,22)
• InChIKey: CLYXKUUTZBQROZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.967751
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.7034883
• LogD (pH = 7.4): -3.458179
• Log P: 0.27415
• 摩尔折射率: 101.1855 cm^3
• 极化性: 38.850197 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.51
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6