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}propanamide

• ChemBase编号: 222705
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: n12c(nc3c1ccc(c3)NC(=O)CC)CN(C(=O)C2)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CCC(=O)Nc1ccc2c(c1)nc1n2CC(=O)N(C1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H31N5O2/c1-2-22(29)24-17-8-9-20-18(12-17)25-21-14-27(23(30)15-28(20)21)13-16-6-5-11-26-10-4-3-7-19(16)26/h8-9,12,16,19H,2-7,10-11,13-15H2,1H3,(H,24,29)/t16-,19+/m0/s1
• InChIKey: NVXMWPFVIMTPPT-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}propanamide
• 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}propanamide

登记号

• PubChem SID: 164278615
• PubChem CID: 39378406

理论计算性质

• Acid pKa: 13.671858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5871574
• LogD (pH = 7.4): -0.126802
• Log P: 1.8033097
• 摩尔折射率: 116.9194 cm^3
• 极化性: 45.84995 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 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