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

• ChemBase编号: 356437
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N1C[C@H]3CC[C@@H]1CN(C3)C(=O)C)c([nH]2)C
• InChI: InChI=1S/C22H29N3O2/c1-13-7-14(2)22-20(8-13)19(15(3)23-22)9-21(27)25-11-17-5-6-18(25)12-24(10-17)16(4)26/h7-8,17-18,23H,5-6,9-12H2,1-4H3/t17-,18+/m0/s1
• InChIKey: YDNABRZXXAYRTB-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.31
• 极化表面积: 56.41 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.857044
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2206695
• LogD (pH = 7.4): 2.2206697
• Log P: 2.2206697
• 摩尔折射率: 107.4425 cm^3
• 极化性: 42.03849 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2