N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)butanamide

• ChemBase编号: 226843
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1n(c(=O)c2c(n1)cccc2)CCCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(NC[C@@H]1CCCN2[C@@H]1CCCC2)CCCn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H29N5O2/c27-20(22-15-16-7-5-13-25-12-4-3-10-19(16)25)11-6-14-26-21(28)17-8-1-2-9-18(17)23-24-26/h1-2,8-9,16,19H,3-7,10-15H2,(H,22,27)/t16-,19+/m0/s1
• InChIKey: NTXLNZFYRYSWDL-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)butanamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide

登记号

• PubChem SID: 164282753
• PubChem CID: 71753992

理论计算性质

• Acid pKa: 15.406349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.50108
• LogD (pH = 7.4): 0.8185051
• Log P: 2.8721478
• 摩尔折射率: 112.3182 cm^3
• 极化性: 41.168427 Å^3
• 极化表面积: 77.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds