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

• ChemBase编号: 506716
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c12c(=O)n(c(nc1CN(C(=O)[C@@H]1C[C@@H](C(=O)N3CCCC3)CNC1)C2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)[C@H]1CNC[C@@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H27N5O3/c1-12-21-16-11-24(10-15(16)19(27)22(12)2)18(26)14-7-13(8-20-9-14)17(25)23-5-3-4-6-23/h13-14,20H,3-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: KESVHWFCAGKGTL-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[(3R,5R)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-[(3R,5R)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-{[(3R*,5R*)-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

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9118085
• LogD (pH = 7.4): -3.4354928
• Log P: -1.8769035
• 摩尔折射率: 100.9978 cm^3
• 极化性: 38.496803 Å^3
• 极化表面积: 85.32 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: 1
• Log P: -0.22
• LOG S: -3.04
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 2