(1S,9R)-11-[6-(piperidin-4-yl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 760570
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n12c([C@@H]3CN(c4cc(ncn4)C4CCNCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cccc2n1C[C@H]1CN(C[C@@H]2C1)c1ncnc(c1)C1CCNCC1
• InChI: InChI=1S/C20H25N5O/c26-20-3-1-2-18-16-8-14(11-25(18)20)10-24(12-16)19-9-17(22-13-23-19)15-4-6-21-7-5-15/h1-3,9,13-16,21H,4-8,10-12H2/t14-,16+/m1/s1
• InChIKey: MSWBXNHWHSBIQQ-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[6-(piperidin-4-yl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-[6-(piperidin-4-yl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5R)-3-(6-piperidin-4-ylpyrimidin-4-yl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.325741
• LogD (pH = 7.4): -1.5701771
• Log P: 0.9002098
• 摩尔折射率: 104.7224 cm^3
• 极化性: 38.398045 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.61
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2