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

• ChemBase编号: 672132
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3nccc3C)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)CCn1nccc1C
• InChI: InChI=1S/C18H26N4O2/c1-13-6-8-19-22(13)9-7-17(23)20-11-15-4-5-16(12-20)21(18(15)24)10-14-2-3-14/h6,8,14-16H,2-5,7,9-12H2,1H3/t15-,16+/m0/s1
• InChIKey: JAXUBJZEVOQXGL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-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): 0.49393466
• LogD (pH = 7.4): 0.49431494
• Log P: 0.4943198
• 摩尔折射率: 101.9974 cm^3
• 极化性: 34.934097 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.52
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5