3-{1-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 748911
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)[C@]23C(=C)C([C@H](C2)CC3)(C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)[C@@]12CC[C@@H](C1)C(C2=C)(C)C
• InChI: InChI=1S/C21H32N4O2/c1-6-25-17(22-23(5)19(25)27)15-8-11-24(12-9-15)18(26)21-10-7-16(13-21)20(3,4)14(21)2/h15-16H,2,6-13H2,1,3-5H3/t16-,21-/m0/s1
• InChIKey: MJBNMJQRBPXTMK-KKSFZXQISA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-(1-{[(1S*,4S*)-3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl]carbonyl}piperidin-4-yl)-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5324938
• LogD (pH = 7.4): 2.5325022
• Log P: 2.5325024
• 摩尔折射率: 104.9035 cm^3
• 极化性: 40.538624 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.37
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 3