N-{11-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-12-oxo-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl}acetamide

• ChemBase编号: 222430
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: n12c(nc3c1ccc(c3)NC(=O)C)CN(C(=O)C2)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)nc1n2CC(=O)N(C1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H29N5O2/c1-15(28)23-17-7-8-20-18(11-17)24-21-13-26(22(29)14-27(20)21)12-16-5-4-10-25-9-3-2-6-19(16)25/h7-8,11,16,19H,2-6,9-10,12-14H2,1H3,(H,23,28)/t16-,19+/m0/s1
• InChIKey: DCUIBMSSBAZLCQ-QFBILLFUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278340
• PubChem CID: 39378086

理论计算性质

• Acid pKa: 13.816686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.287917
• LogD (pH = 7.4): -0.827345
• Log P: 1.1027738
• 摩尔折射率: 112.2925 cm^3
• 极化性: 44.007694 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 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