(1R,9S)-11-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 770433
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1C[C@@H]2c3n(c(=O)ccc3)C[C@H](C1)C2
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H24N4O2/c1-12-13(2)20-23(14(12)3)11-19(25)21-8-15-7-16(10-21)17-5-4-6-18(24)22(17)9-15/h4-6,15-16H,7-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: OQMYHMWPDFUWIP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-11-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1R,9S)-11-[2-(trimethylpyrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1R,9S)-11-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27462858
• LogD (pH = 7.4): 0.27684808
• Log P: 0.27687645
• 摩尔折射率: 109.6789 cm^3
• 极化性: 36.125717 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.89
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 2