(1S,5R)-6-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 793169
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(C(=O)N2[C@H]3CN(c4ncccn4)C[C@@H](C2)CC3)[nH]c2c(c1C)cccc2F
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2F)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C21H22FN5O/c1-13-16-4-2-5-17(22)19(16)25-18(13)20(28)27-11-14-6-7-15(27)12-26(10-14)21-23-8-3-9-24-21/h2-5,8-9,14-15,25H,6-7,10-12H2,1H3/t14-,15+/m0/s1
• InChIKey: GFSTYLSTHNTTAG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(7-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 11.82537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0075717
• LogD (pH = 7.4): 3.0096848
• Log P: 3.0097263
• 摩尔折射率: 106.1317 cm^3
• 极化性: 40.175472 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 1.95
• LOG S: -3.63
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2