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

• ChemBase编号: 518057
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3c[nH]c4c3cccc4)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H27N3O2/c26-21(10-17-11-23-20-7-2-1-6-19(17)20)24-13-16-8-9-18(14-24)25(22(16)27)12-15-4-3-5-15/h1-2,6-7,11,15-16,18,23H,3-5,8-10,12-14H2/t16-,18+/m0/s1
• InChIKey: DHLLBCCDMGOBOW-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3329806
• LogD (pH = 7.4): 2.3329813
• Log P: 2.3329813
• 摩尔折射率: 104.1554 cm^3
• 极化性: 41.544075 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: 2.54
• LOG S: -4.03
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4