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

• ChemBase编号: 862803
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: N1(C(=O)[C@@H]2CN(Cc3[nH]c4c(c3C)cc(cc4)F)C[C@H]1CC2)CC1CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C21H26FN3O/c1-13-18-8-16(22)5-7-19(18)23-20(13)12-24-10-15-4-6-17(11-24)25(21(15)26)9-14-2-3-14/h5,7-8,14-15,17,23H,2-4,6,9-12H2,1H3/t15-,17+/m0/s1
• InChIKey: RJBBFGXWUUFPIN-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.810818
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.60879654
• LogD (pH = 7.4): 2.378034
• Log P: 3.1277761
• 摩尔折射率: 100.309 cm^3
• 极化性: 39.587055 Å^3
• 极化表面积: 39.34 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: 2.99
• LOG S: -4.34
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4