(1R,5S,6R,7S)-3-cyclopentyl-4-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 735844
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: [C@@H]12C(=O)N(C[C@@]31O[C@H]([C@@H]2C(=O)NCc1nn2c(c1)CNCC2)C=C3)C1CCCC1
• Canonical SMILES: O=C([C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C1CCCC1)O2)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H27N5O3/c27-19(23-10-13-9-15-11-22-7-8-26(15)24-13)17-16-5-6-21(29-16)12-25(20(28)18(17)21)14-3-1-2-4-14/h5-6,9,14,16-18,22H,1-4,7-8,10-12H2,(H,23,27)/t16-,17-,18+,21-/m0/s1
• InChIKey: KTDOPZDBIGTCQN-UGNRZPKXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-3-cyclopentyl-4-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,5S,6R,7S)-3-cyclopentyl-4-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (1R*,5S*,6R*,7S*)-3-cyclopentyl-4-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.878535
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6273434
• LogD (pH = 7.4): -0.9590157
• Log P: -0.5324056
• 摩尔折射率: 117.2339 cm^3
• 极化性: 40.995197 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -3.05
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4