(1S,9R)-11-{5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazole-2-carbonyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 631515
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nnc(o1)C/C=C/C)C(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: C/C=C/Cc1nnc(o1)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H20N4O3/c1-2-3-6-15-19-20-17(25-15)18(24)21-9-12-8-13(11-21)14-5-4-7-16(23)22(14)10-12/h2-5,7,12-13H,6,8-11H2,1H3/b3-2+
• InChIKey: RNCMGDOCESJQQR-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazole-2-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazole-2-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S)-3-({5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazol-2-yl}carbonyl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10593605
• LogD (pH = 7.4): -0.10593603
• Log P: -0.10593603
• 摩尔折射率: 96.9537 cm^3
• 极化性: 34.26115 Å^3
• 极化表面积: 79.54 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: 0
• Log P: 0.5
• LOG S: -2.11
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 3