(1R,5R)-6-(cyclobutylmethyl)-3-(3-propyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 477264
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H30N4O/c1-2-4-16-9-18(21-20-16)19(24)23-12-15-7-8-17(13-23)22(11-15)10-14-5-3-6-14/h9,14-15,17H,2-8,10-13H2,1H3,(H,20,21)/t15-,17-/m1/s1
• InChIKey: UTZGDXLRZWKSSG-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(3-propyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(5-propyl-2H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.865852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.86327887
• LogD (pH = 7.4): 0.6412445
• Log P: 1.9527296
• 摩尔折射率: 96.7286 cm^3
• 极化性: 36.859447 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.03
• LOG S: -3.34
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5