N3-(2-{2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)piperidine-1,3-dicarboxamide

• ChemBase编号: 647744
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)C1CN(C(=O)N)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCc1c(C)n2c3c1cccc3CCC2
• InChI: InChI=1S/C21H28N4O2/c1-14-17(18-8-2-5-15-6-4-12-25(14)19(15)18)9-10-23-20(26)16-7-3-11-24(13-16)21(22)27/h2,5,8,16H,3-4,6-7,9-13H2,1H3,(H2,22,27)(H,23,26)
• InChIKey: PGNZFIKMKLSDQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)piperidine-1,3-dicarboxamide
• 别名: N~3~-[2-(2-methyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)ethyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.659395
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7488606
• LogD (pH = 7.4): 1.7488607
• Log P: 1.7488607
• 摩尔折射率: 106.2939 cm^3
• 极化性: 41.323875 Å^3
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.0
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4