3-hexyl-8-(5-hydroxypyrazine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 691231
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ncc(nc1)O)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C18H26N4O4/c1-2-3-4-5-8-22-13-18(26-17(22)25)6-9-21(10-7-18)16(24)14-11-20-15(23)12-19-14/h11-12H,2-10,13H2,1H3,(H,20,23)
• InChIKey: FFNBHDKAUKVKOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-(5-hydroxypyrazine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-(5-hydroxypyrazine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-[(5-hydroxypyrazin-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.696034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3508804
• LogD (pH = 7.4): 1.3487488
• Log P: 1.3509077
• 摩尔折射率: 94.8805 cm^3
• 极化性: 36.45507 Å^3
• 极化表面积: 95.86 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: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.06
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6