(1S,5R)-3-[(2-butyl-1H-imidazol-4-yl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 444041
• 分子式: C19H32N4
• 平均质量: 316.48418
• 单一同位素质量: 316.26269704
• SMILES: N1([C@H]2CN(Cc3nc([nH]c3)CCCC)C[C@@H](C1)CC2)CC1CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H32N4/c1-2-3-4-19-20-9-17(21-19)13-22-10-16-7-8-18(14-22)23(12-16)11-15-5-6-15/h9,15-16,18H,2-8,10-14H2,1H3,(H,20,21)/t16-,18+/m0/s1
• InChIKey: DYAWPCWHQBVIFW-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-butyl-1H-imidazol-4-yl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(2-butyl-1H-imidazol-4-yl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(2-butyl-1H-imidazol-4-yl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.28665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4017533
• LogD (pH = 7.4): 1.2246817
• Log P: 2.7881653
• 摩尔折射率: 95.1164 cm^3
• 极化性: 37.407017 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.2
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7