(4aS,8aS)-2-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-decahydroisoquinoline

• ChemBase编号: 491753
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)N1C[C@@H]2[C@H](CC1)CCCC2
• Canonical SMILES: C1CC[C@@H]2[C@H](C1)CN(CC2)c1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C20H25N5/c1-2-5-16-13-25(9-7-14(16)4-1)20-17-11-22-12-18(17)23-19(24-20)15-6-3-8-21-10-15/h3,6,8,10,14,16,22H,1-2,4-5,7,9,11-13H2/t14-,16+/m0/s1
• InChIKey: BHVKQEHLTKRSFM-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-decahydroisoquinoline
• IUPAC传统名: (4aS,8aS)-2-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-octahydro-1H-isoquinoline
• 别名: (4aS*,8aS*)-2-[2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1610185
• LogD (pH = 7.4): 2.8504245
• Log P: 3.287986
• 摩尔折射率: 110.561 cm^3
• 极化性: 38.658443 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.34
• LOG S: -2.64
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 2