(1S,5R)-3-[(4-fluorophenyl)methyl]-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 415036
• 分子式: C20H21FN6O
• 平均质量: 380.4187432
• 单一同位素质量: 380.17608754
• SMILES: N1(C(=O)c2cc3n(nnn3)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C20H21FN6O/c21-17-4-1-14(2-5-17)10-25-11-15-3-6-18(13-25)26(12-15)20(28)16-7-8-27-19(9-16)22-23-24-27/h1-2,4-5,7-9,15,18H,3,6,10-13H2/t15-,18+/m0/s1
• InChIKey: VYUNTWDARPSFOC-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 7-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}tetrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3741358
• LogD (pH = 7.4): 2.0196452
• Log P: 2.385306
• 摩尔折射率: 115.7231 cm^3
• 极化性: 38.4603 Å^3
• 极化表面积: 66.63 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: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.64
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3