11-(octahydro-1H-quinolizin-1-ylmethyl)-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-amine

• ChemBase编号: 221670
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c12n(c3c(n1)cc(cc3)N)CCN(C2)CC1C2N(CCC1)CCCC2
• Canonical SMILES: Nc1ccc2c(c1)nc1n2CCN(C1)CC1CCCN2C1CCCC2
• InChI: InChI=1S/C20H29N5/c21-16-6-7-19-17(12-16)22-20-14-23(10-11-25(19)20)13-15-4-3-9-24-8-2-1-5-18(15)24/h6-7,12,15,18H,1-5,8-11,13-14,21H2
• InChIKey: WETNHZVOLPIATI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277580
• PubChem CID: 42648866

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2059033
• LogD (pH = 7.4): 0.03748347
• Log P: 1.9363892
• 摩尔折射率: 102.4488 cm^3
• 极化性: 40.539806 Å^3
• 极化表面积: 50.32 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: Derivatives & analogs of Natural Compounds