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

• ChemBase编号: 545178
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3ncc(c3)Cl)C[C@H]1CC2)CC1CC1
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C17H23ClN4O2/c18-14-7-19-21(10-14)6-5-16(23)20-9-13-3-4-15(11-20)22(17(13)24)8-12-1-2-12/h7,10,12-13,15H,1-6,8-9,11H2/t13-,15+/m0/s1
• InChIKey: KAWPVUYEGLGVHD-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-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): 0.89878774
• LogD (pH = 7.4): 0.89880294
• Log P: 0.8988031
• 摩尔折射率: 101.6525 cm^3
• 极化性: 35.117355 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: 1.54
• LOG S: -3.07
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5