(1S,5R)-3-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 746874
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)c([nH]nc1C)C1CC1
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C18H26N4O3/c1-11-15(16(20-19-11)12-3-4-12)18(24)21-9-13-5-6-14(10-21)22(17(13)23)7-8-25-2/h12-14H,3-10H2,1-2H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: FTZGPAMGKHGEIT-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

Provided by Chembridge

• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.2

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.850193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04031885
• LogD (pH = 7.4): 0.040795982
• Log P: 0.040817287
• 摩尔折射率: 94.14 cm^3
• 极化性: 35.3743 Å^3
• 极化表面积: 78.53 Å^2