2-methyl-6-[(3R,5S)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 347442
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)[C@@H]1C[C@H](C(=O)N3CCCC3)CNC1)C2
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)C(=O)[C@H]1CNC[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H25N5O3/c1-11-20-15-10-23(9-14(15)16(24)21-11)18(26)13-6-12(7-19-8-13)17(25)22-4-2-3-5-22/h12-13,19H,2-10H2,1H3,(H,20,21,24)/t12-,13+/m0/s1
• InChIKey: GFANQDJSZXVGFV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[(3R,5S)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-6-[(3R,5S)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2-methyl-6-{[(3R*,5S*)-5-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]carbonyl}-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.388431
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.127714
• LogD (pH = 7.4): -3.645427
• Log P: -2.546707
• 摩尔折射率: 96.1011 cm^3
• 极化性: 36.6643 Å^3
• 极化表面积: 94.11 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: 5
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.71
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 2