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

• ChemBase编号: 425181
• 分子式: C18H31N5OS
• 平均质量: 365.53664
• 单一同位素质量: 365.22493164
• SMILES: N1(C(C(=O)NCc2nnc(s2)CC)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1nnc(s1)CC)CCN(CC2)C
• InChI: InChI=1S/C18H31N5OS/c1-4-8-23-13-18(6-9-22(3)10-7-18)11-14(23)17(24)19-12-16-21-20-15(5-2)25-16/h14H,4-13H2,1-3H3,(H,19,24)
• InChIKey: STMOTXXYSWKDGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.049725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.8701844
• LogD (pH = 7.4): -2.2154293
• Log P: 0.96433395
• 摩尔折射率: 103.0835 cm^3
• 极化性: 39.440872 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.13
• LOG S: -2.83
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6