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

• ChemBase编号: 221711
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: c12n(c3c(n1)cc(NC(=O)C(C)C)cc3)CCN(C2)CC1C2N(CCC1)CCCC2
• Canonical SMILES: O=C(C(C)C)Nc1ccc2c(c1)nc1n2CCN(C1)CC1CCCN2C1CCCC2
• InChI: InChI=1S/C24H35N5O/c1-17(2)24(30)25-19-8-9-22-20(14-19)26-23-16-27(12-13-29(22)23)15-18-6-5-11-28-10-4-3-7-21(18)28/h8-9,14,17-18,21H,3-7,10-13,15-16H2,1-2H3,(H,25,30)
• InChIKey: RTSCTICDMHXMOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-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]propanamide
• IUPAC传统名: 2-methyl-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]propanamide

登记号

• PubChem SID: 164277621
• PubChem CID: 42648879

理论计算性质

• Acid pKa: 13.532928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26708734
• LogD (pH = 7.4): 1.3831224
• Log P: 3.2465477
• 摩尔折射率: 121.8128 cm^3
• 极化性: 47.95208 Å^3
• 极化表面积: 53.4 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: Derivatives & analogs of Natural Compounds