4-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine

• ChemBase编号: 477622
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: N1(C(=O)c2cc(ncc2)N)[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)c1ccnc(c1)N
• InChI: InChI=1S/C20H23FN4O/c21-17-4-1-14(2-5-17)10-24-11-15-3-6-18(13-24)25(12-15)20(26)16-7-8-23-19(22)9-16/h1-2,4-5,7-9,15,18H,3,6,10-13H2,(H2,22,23)/t15-,18+/m0/s1
• InChIKey: SMFFLIUAISYXON-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14713535
• LogD (pH = 7.4): 1.6406914
• Log P: 2.1034782
• 摩尔折射率: 100.4873 cm^3
• 极化性: 37.45732 Å^3
• 极化表面积: 62.46 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: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.17
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3