(1S,5R)-3-(5-amino-1H-pyrazole-3-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 631803
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC2CCC2)cc([nH]n1)N
• Canonical SMILES: Nc1[nH]nc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C16H23N5O2/c17-14-6-13(18-19-14)16(23)20-8-11-4-5-12(9-20)21(15(11)22)7-10-2-1-3-10/h6,10-12H,1-5,7-9H2,(H3,17,18,19)/t11-,12+/m0/s1
• InChIKey: YRAUBHLJDBLFKV-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.657284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20438485
• LogD (pH = 7.4): 0.20421825
• Log P: 0.2044533
• 摩尔折射率: 86.2866 cm^3
• 极化性: 32.293636 Å^3
• 极化表面积: 95.32 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: 3
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.15
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 3