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

• ChemBase编号: 324661
• 分子式: C19H25FN4
• 平均质量: 328.4270032
• 单一同位素质量: 328.20632504
• SMILES: N1(Cc2n(ccn2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nccn1C
• InChI: InChI=1S/C19H25FN4/c1-22-9-8-21-19(22)14-24-12-16-4-7-18(24)13-23(11-16)10-15-2-5-17(20)6-3-15/h2-3,5-6,8-9,16,18H,4,7,10-14H2,1H3/t16-,18+/m0/s1
• InChIKey: LUBSBJGMOSPMTO-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.78609794
• LogD (pH = 7.4): 1.5136702
• Log P: 2.3773959
• 摩尔折射率: 94.4797 cm^3
• 极化性: 36.310757 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.38
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4