(1S,9R)-11-{6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 499077
• 分子式: C20H19N7O2S
• 平均质量: 421.47556
• 单一同位素质量: 421.13209388
• SMILES: n1c2c(nc(c1N1C[C@H]3c4n(c(=O)ccc4)C[C@@H](C1)C3)NCc1sccc1)non2
• Canonical SMILES: O=c1cccc2n1C[C@H]1CN(C[C@@H]2C1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C20H19N7O2S/c28-16-5-1-4-15-13-7-12(10-27(15)16)9-26(11-13)20-19(21-8-14-3-2-6-30-14)22-17-18(23-20)25-29-24-17/h1-6,12-13H,7-11H2,(H,21,22,24)
• InChIKey: KFDHRPYGGZQVHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9R)-11-{6-[(2-thienylmethyl)amino][1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• Acid pKa: 16.206507
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8580492
• LogD (pH = 7.4): 1.8580492
• Log P: 1.8580492
• 摩尔折射率: 119.9534 cm^3
• 极化性: 41.125748 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.38
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 4