2-[(1S,5R)-6-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 573419
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)c2cc3c(cc2OC)CCC3)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C22H31N3O3/c1-23(2)21(26)14-24-11-15-7-8-18(13-24)25(12-15)22(27)19-9-16-5-4-6-17(16)10-20(19)28-3/h9-10,15,18H,4-8,11-14H2,1-3H3/t15-,18+/m0/s1
• InChIKey: CJSKHLBEOMBAHC-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.055064186
• LogD (pH = 7.4): 1.4817188
• Log P: 1.656851
• 摩尔折射率: 109.8459 cm^3
• 极化性: 41.860077 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.62
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4