(1S,5R)-6-(cyclobutylmethyl)-3-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 659221
• 分子式: C20H34N4
• 平均质量: 330.51076
• 单一同位素质量: 330.27834711
• SMILES: c1(c(nn(c1)CCC)C)CN1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: CCCn1cc(c(n1)C)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H34N4/c1-3-9-24-14-19(16(2)21-24)13-22-10-18-7-8-20(15-22)23(12-18)11-17-5-4-6-17/h14,17-18,20H,3-13,15H2,1-2H3/t18-,20+/m0/s1
• InChIKey: AZXWXZXJJBBSOU-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(3-methyl-1-propylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5914642
• LogD (pH = 7.4): 1.4942012
• Log P: 2.995555
• 摩尔折射率: 111.7827 cm^3
• 极化性: 39.159748 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.18
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6