11-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-amino-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-one

• ChemBase编号: 222586
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n12c(nc3c1ccc(c3)N)CN(C(=O)C2)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Nc1ccc2c(c1)nc1n2CC(=O)N(C1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H27N5O/c21-15-6-7-18-16(10-15)22-19-12-24(20(26)13-25(18)19)11-14-4-3-9-23-8-2-1-5-17(14)23/h6-7,10,14,17H,1-5,8-9,11-13,21H2/t14-,17+/m0/s1
• InChIKey: SDXBHNNQUZOQOX-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 11-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-amino-1,8,11-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-12-one
• IUPAC传统名: 11-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-amino-1,8,11-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-12-one

登记号

• PubChem SID: 164278496
• PubChem CID: 39378269

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9651752
• LogD (pH = 7.4): -0.9204058
• Log P: 1.0361375
• 摩尔折射率: 102.1299 cm^3
• 极化性: 40.26751 Å^3
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds