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

• ChemBase编号: 592823
• 分子式: C19H25ClN4
• 平均质量: 344.8816
• 单一同位素质量: 344.1767745
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1[C@@H]2CN(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1C[C@@H]2CC[C@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C19H25ClN4/c1-14-19(20)18(22-21-14)13-24-11-16-7-8-17(24)12-23(10-16)9-15-5-3-2-4-6-15/h2-6,16-17H,7-13H2,1H3,(H,21,22)/t16-,17+/m1/s1
• InChIKey: VGDRMORQVRDTDX-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.0293279
• Log P: 3.0159214
• 摩尔折射率: 100.046 cm^3
• 极化性: 38.55816 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.743117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.107845746

Provided by Chembridge

• Log P: 3.07
• LOG S: -3.33
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1