1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 832048
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H29N3O/c1-13-5-6-14(2)21-20(13)18(15(3)22-21)9-19(25)24-11-16-7-8-17(24)12-23(4)10-16/h5-6,16-17,22H,7-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: OVOITMHWJFGWBZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: (1S*,5R*)-3-methyl-6-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.96477
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.092201695
• LogD (pH = 7.4): 1.8376031
• Log P: 2.9937754
• 摩尔折射率: 103.1713 cm^3
• 极化性: 40.54807 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.61
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2