4-ethyl-3-{1-[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 365586
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)[C@@]12CC[C@](C2(C)C)(OC1=O)C
• InChI: InChI=1S/C19H28N4O4/c1-5-23-13(20-21-16(23)26)12-6-10-22(11-7-12)14(24)19-9-8-18(4,17(19,2)3)27-15(19)25/h12H,5-11H2,1-4H3,(H,21,26)/t18-,19+/m1/s1
• InChIKey: GCIOQUAMPXVVSS-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-(1-{[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-4-yl]carbonyl}piperidin-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4520853
• LogD (pH = 7.4): 1.4517773
• Log P: 1.4520892
• 摩尔折射率: 97.313 cm^3
• 极化性: 37.943825 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.79
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 3