(1S,2S,3R,4R)-3-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-amine

• ChemBase编号: 430575
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: [C@@H]1(C(=O)N2CCC(c3nc4c([nH]3)ccc(c4)F)CC2)[C@H]2C[C@@H]([C@@H]1N)CC2
• Canonical SMILES: N[C@H]1[C@H]2CC[C@@H]([C@H]1C(=O)N1CCC(CC1)c1nc3c([nH]1)ccc(c3)F)C2
• InChI: InChI=1S/C20H25FN4O/c21-14-3-4-15-16(10-14)24-19(23-15)11-5-7-25(8-6-11)20(26)17-12-1-2-13(9-12)18(17)22/h3-4,10-13,17-18H,1-2,5-9,22H2,(H,23,24)/t12-,13+,17-,18+/m1/s1
• InChIKey: ZJAQJCSVGQJSRX-OBQMCUGOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,3R,4R)-3-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-amine
• IUPAC传统名: (1S,2S,3R,4R)-3-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-amine
• 别名: ((1S*,2S*,3R*,4R*)-3-{[4-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}bicyclo[2.2.1]hept-2-yl)amine

理论计算性质

JChem

• Acid pKa: 11.833685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4352866
• LogD (pH = 7.4): -0.24475588
• Log P: 1.7582976
• 摩尔折射率: 96.6153 cm^3
• 极化性: 38.781254 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.61
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2