N5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-N6-(3-methoxypropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 351330
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: c12c(nc(c(n1)NC[C@H]1[C@@H]3N(CCC1)CCCC3)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H29N7O2/c1-26-11-5-8-19-15-16(22-18-17(21-15)23-27-24-18)20-12-13-6-4-10-25-9-3-2-7-14(13)25/h13-14H,2-12H2,1H3,(H,19,21,23)(H,20,22,24)/t13-,14+/m0/s1
• InChIKey: USOQFNBSYLWTKX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-N6-(3-methoxypropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-N6-(3-methoxypropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-(3-methoxypropyl)-N'-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 17.99197
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.2211838
• LogD (pH = 7.4): -0.8341296
• Log P: 1.1244851
• 摩尔折射率: 109.8726 cm^3
• 极化性: 38.735092 Å^3
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.21
• LOG S: -3.04
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 7