8-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 478545
• 分子式: C17H26ClN5O3
• 平均质量: 383.87304
• 单一同位素质量: 383.1724174
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCc1nc(n[nH]1)Cl)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)CCc1[nH]nc(n1)Cl)C
• InChI: InChI=1S/C17H26ClN5O3/c1-3-4-12(2)23-11-17(26-16(23)25)7-9-22(10-8-17)14(24)6-5-13-19-15(18)21-20-13/h12H,3-11H2,1-2H3,(H,19,20,21)
• InChIKey: RVTPKHJOQLAFSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[3-(5-chloro-2H-1,2,4-triazol-3-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 8.375558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4529425
• LogD (pH = 7.4): 1.4109563
• Log P: 1.453507
• 摩尔折射率: 98.9266 cm^3
• 极化性: 37.66282 Å^3
• 极化表面积: 91.42 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: 2.53
• LOG S: -4.16
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6