(1R,2S,9R)-11-(5-methylpyrazine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 696564
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N12[C@H]([C@H]3CN(C(=O)c4ncc(nc4)C)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C17H22N4O2/c1-11-6-19-14(7-18-11)17(23)20-8-12-5-13(10-20)15-3-2-4-16(22)21(15)9-12/h6-7,12-13,15H,2-5,8-10H2,1H3/t12?,13?,15-/m0/s1
• InChIKey: KJPWXIGCWCHIPN-PIMMBPRGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-(5-methylpyrazine-2-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-(5-methylpyrazine-2-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (5R,11aS)-3-[(5-methylpyrazin-2-yl)carbonyl]decahydro-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): -0.6712634
• LogD (pH = 7.4): -0.6712615
• Log P: -0.6712615
• 摩尔折射率: 84.4837 cm^3
• 极化性: 32.45761 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.18
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 1