(1S,5R)-6-(cyclopropylmethyl)-3-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 608392
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCCn3nc(cc3C)C)C[C@H]1CC2)CC1CC1
• Canonical SMILES: Cc1cc(n(n1)CCCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)C
• InChI: InChI=1S/C20H30N4O2/c1-14-10-15(2)24(21-14)9-3-4-19(25)22-12-17-7-8-18(13-22)23(20(17)26)11-16-5-6-16/h10,16-18H,3-9,11-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: BIJSYVSOHOUKLF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.91128874
• LogD (pH = 7.4): 0.9143125
• Log P: 0.91435117
• 摩尔折射率: 111.3439 cm^3
• 极化性: 38.528763 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6