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

• ChemBase编号: 221677
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c12n(c3c(n1)cc(NC(=O)C)cc3)CCN(C2)CC1C2N(CCC1)CCCC2
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)nc1n2CCN(C1)CC1CCCN2C1CCCC2
• InChI: InChI=1S/C22H31N5O/c1-16(28)23-18-7-8-21-19(13-18)24-22-15-25(11-12-27(21)22)14-17-5-4-10-26-9-3-2-6-20(17)26/h7-8,13,17,20H,2-6,9-12,14-15H2,1H3,(H,23,28)
• InChIKey: RKBQDLCMQFHCOX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277587
• PubChem CID: 42648868

理论计算性质

• Acid pKa: 13.816747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5111582
• LogD (pH = 7.4): 0.13958752
• Log P: 2.0030255
• 摩尔折射率: 112.6114 cm^3
• 极化性: 44.262295 Å^3
• 极化表面积: 53.4 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: Derivatives & analogs of Natural Compounds