(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 595885
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1cnc(nc1)C(C)C
• Canonical SMILES: CC(c1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C20H30N6/c1-14(2)20-21-6-17(7-22-20)10-26-9-16-4-5-18(26)11-25(8-16)12-19-15(3)23-13-24-19/h6-7,13-14,16,18H,4-5,8-12H2,1-3H3,(H,23,24)/t16-,18+/m0/s1
• InChIKey: JVNBORSZDGYAIN-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8133447
• LogD (pH = 7.4): 0.8501541
• Log P: 1.6836919
• 摩尔折射率: 104.9987 cm^3
• 极化性: 40.326244 Å^3
• 极化表面积: 60.94 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: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.31
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5