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

• ChemBase编号: 713512
• 分子式: C18H21F2N5O
• 平均质量: 361.3890464
• 单一同位素质量: 361.17141676
• SMILES: N1(C(=O)c2ncc(cc2F)F)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H21F2N5O/c1-11-16(23-10-22-11)9-24-6-12-2-3-14(8-24)25(7-12)18(26)17-15(20)4-13(19)5-21-17/h4-5,10,12,14H,2-3,6-9H2,1H3,(H,22,23)/t12-,14+/m0/s1
• InChIKey: XCFLNLDXEAKZEP-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2427511
• LogD (pH = 7.4): 0.457103
• Log P: 0.79940015
• 摩尔折射率: 92.7416 cm^3
• 极化性: 34.684032 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.89
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3