(1R,9aR)-1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-octahydro-1H-quinolizine

• ChemBase编号: 852899
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(C(=O)[C@H]2[C@@H]3N(CCC2)CCCC3)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C([C@@H]1CCCN2[C@@H]1CCCC2)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H30N4O/c1-20(2,3)19-21-11-14-12-24(13-16(14)22-19)18(25)15-7-6-10-23-9-5-4-8-17(15)23/h11,15,17H,4-10,12-13H2,1-3H3/t15-,17-/m1/s1
• InChIKey: DNQKNTYIDLJRDX-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-octahydro-1H-quinolizine
• IUPAC传统名: (1R,9aR)-1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-octahydro-1H-quinolizine
• 别名: (1R,9aR)-1-[(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32539615
• LogD (pH = 7.4): 1.3449993
• Log P: 2.9181724
• 摩尔折射率: 99.2799 cm^3
• 极化性: 38.466854 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.32
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2