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

• ChemBase编号: 437774
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1cnc(nc1)c1occc1
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H26N6O/c1-15-19(25-14-24-15)13-26-9-16-4-5-18(12-26)27(10-16)11-17-7-22-21(23-8-17)20-3-2-6-28-20/h2-3,6-8,14,16,18H,4-5,9-13H2,1H3,(H,24,25)/t16-,18+/m0/s1
• InChIKey: WYTKKAFGDFQXKI-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[2-(2-furyl)-5-pyrimidinyl]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): -2.123161
• LogD (pH = 7.4): 0.5497364
• Log P: 1.396996
• 摩尔折射率: 118.9749 cm^3
• 极化性: 42.032864 Å^3
• 极化表面积: 74.08 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: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.41
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 5