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

• ChemBase编号: 486369
• 分子式: C18H32N4
• 平均质量: 304.47348
• 单一同位素质量: 304.26269704
• SMILES: c1([nH]nc(c1)CN1C[C@@H]2N(C[C@H](C1)CC2)CCC)C(C)(C)C
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H32N4/c1-5-8-22-11-14-6-7-16(22)13-21(10-14)12-15-9-17(20-19-15)18(2,3)4/h9,14,16H,5-8,10-13H2,1-4H3,(H,19,20)/t14-,16+/m0/s1
• InChIKey: JXADCQHDYHNQQL-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.35900298
• LogD (pH = 7.4): 1.4630815
• Log P: 3.061892
• 摩尔折射率: 93.4534 cm^3
• 极化性: 36.288467 Å^3
• 极化表面积: 35.16 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: 2.94
• LOG S: -2.92
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5