(1R,5S,6R,7S)-3-cyclopentyl-6-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 314358
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: [C@H]12C(=O)N(C[C@@]32O[C@H]([C@@H]1C(=O)N1Cc2c(nc(nc2)CC)C1)C=C3)C1CCCC1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)[C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C1CCCC1)O2
• InChI: InChI=1S/C22H26N4O3/c1-2-17-23-9-13-10-25(11-15(13)24-17)20(27)18-16-7-8-22(29-16)12-26(21(28)19(18)22)14-5-3-4-6-14/h7-9,14,16,18-19H,2-6,10-12H2,1H3/t16-,18-,19+,22-/m0/s1
• InChIKey: RCMSJTQPPRMLNM-UYZIEWPDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-3-cyclopentyl-6-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,5S,6R,7S)-3-cyclopentyl-6-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*,7R*,7aS*)-2-cyclopentyl-7-[(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.344526
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.88103944
• LogD (pH = 7.4): 0.8811177
• Log P: 0.8811187
• 摩尔折射率: 106.5409 cm^3
• 极化性: 40.864994 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -3.03
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3