(1S,5R)-3-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 652210
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C21H26FN3O2/c1-3-9-25-15-8-7-14(21(25)27)11-24(12-15)19(26)10-17-13(2)23-20-16(17)5-4-6-18(20)22/h4-6,14-15,23H,3,7-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: KJCXZKYDALCNKW-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.584073
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3294287
• LogD (pH = 7.4): 2.329429
• Log P: 2.329429
• 摩尔折射率: 102.2511 cm^3
• 极化性: 40.007183 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.17
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4