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

• ChemBase编号: 549569
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)Cc1cnc(nc1)c1occc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H26N4O2/c1-24-8-6-23-13-15-4-5-17(23)14-22(11-15)12-16-9-20-19(21-10-16)18-3-2-7-25-18/h2-3,7,9-10,15,17H,4-6,8,11-14H2,1H3/t15-,17+/m0/s1
• InChIKey: SLVXOEZVDBZQRM-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-{[2-(2-furyl)-5-pyrimidinyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6742313
• LogD (pH = 7.4): 0.0056325365
• Log P: 1.6615233
• 摩尔折射率: 107.982 cm^3
• 极化性: 38.235733 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.72
• LOG S: -1.3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6