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

• ChemBase编号: 764791
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: N1(C(=O)c2cc(ncc2)NC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN4O/c1-23-20-10-17(8-9-24-20)21(27)26-13-16-4-7-19(26)14-25(12-16)11-15-2-5-18(22)6-3-15/h2-3,5-6,8-10,16,19H,4,7,11-14H2,1H3,(H,23,24)/t16-,19+/m0/s1
• InChIKey: XABREOQBEASXRK-QFBILLFUSA-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]-N-methylpyridin-2-amine
• IUPAC传统名: 4-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methylpyridin-2-amine
• 别名: 4-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18163177
• LogD (pH = 7.4): 1.9444748
• Log P: 2.4051824
• 摩尔折射率: 105.9807 cm^3
• 极化性: 39.294876 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 2.11
• LOG S: -3.69
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4