(1S,9R)-11-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 471689
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n12c([C@@H]3CN(C(=O)CCc4nn5c(c4)CNCC5)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C20H25N5O2/c26-19(5-4-16-9-17-10-21-6-7-25(17)22-16)23-11-14-8-15(13-23)18-2-1-3-20(27)24(18)12-14/h1-3,9,14-15,21H,4-8,10-13H2
• InChIKey: DQNMMESZZZRTTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9R)-11-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8947353
• LogD (pH = 7.4): -1.2209148
• Log P: -0.7824018
• 摩尔折射率: 115.4532 cm^3
• 极化性: 38.918926 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.55
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 3