N-[(2R)-1-{3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-1-oxobutan-2-yl]acetamide

• ChemBase编号: 452150
• 分子式: C19H33N3O4
• 平均质量: 367.48302
• 单一同位素质量: 367.24710655
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@H](NC(=O)C)CC)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)[C@H](NC(=O)C)CC
• InChI: InChI=1S/C19H33N3O4/c1-4-6-7-8-11-22-14-19(26-18(22)25)9-12-21(13-10-19)17(24)16(5-2)20-15(3)23/h16H,4-14H2,1-3H3,(H,20,23)/t16-/m1/s1
• InChIKey: ZIQZXLGCZCNXMY-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-1-{3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-1-oxobutan-2-yl]acetamide
• IUPAC传统名: N-[(2R)-1-{3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-1-oxobutan-2-yl]acetamide
• 别名: N-{(1R)-1-[(3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)carbonyl]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.66968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2413388
• LogD (pH = 7.4): 1.2413368
• Log P: 1.241339
• 摩尔折射率: 98.4228 cm^3
• 极化性: 38.628532 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.25
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8