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

• ChemBase编号: 664738
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C22H32N4O/c1-15-5-8-20-19(9-15)16(2)21(23-20)13-26-11-17-6-7-18(26)12-25(10-17)14-22(27)24(3)4/h5,8-9,17-18,23H,6-7,10-14H2,1-4H3/t17-,18+/m0/s1
• InChIKey: YTADFIBNWPJALO-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.997189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6950373
• LogD (pH = 7.4): 1.0250372
• Log P: 2.495847
• 摩尔折射率: 111.2188 cm^3
• 极化性: 43.996307 Å^3
• 极化表面积: 42.58 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: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.83
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 4