2-[(1S,5R)-6-[3-(1H-indol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 614840
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H30N4O2/c1-24(2)22(28)15-25-12-16-7-9-18(14-25)26(13-16)21(27)10-8-17-11-23-20-6-4-3-5-19(17)20/h3-6,11,16,18,23H,7-10,12-15H2,1-2H3/t16-,18+/m0/s1
• InChIKey: AXRBCCDHXPPQBN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[3-(1H-indol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[3-(1H-indol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[3-(1H-indol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.47864687
• LogD (pH = 7.4): 1.0715966
• Log P: 1.3303329
• 摩尔折射率: 110.2404 cm^3
• 极化性: 43.802837 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.63
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 5