N,N-dimethyl-2-[(1S,5R)-6-(1-methyl-1H-indole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 425844
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)c2c3ccn(c3ccc2)C)[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)c1cccc2c1ccn2C
• InChI: InChI=1S/C21H28N4O2/c1-22(2)20(26)14-24-11-15-7-8-16(13-24)25(12-15)21(27)18-5-4-6-19-17(18)9-10-23(19)3/h4-6,9-10,15-16H,7-8,11-14H2,1-3H3/t15-,16+/m0/s1
• InChIKey: NVZOEKXNFWIJTG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-(1-methyl-1H-indole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-(1-methylindole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[(1-methyl-1H-indol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.64520794
• LogD (pH = 7.4): 0.8862187
• Log P: 1.1292748
• 摩尔折射率: 106.4847 cm^3
• 极化性: 41.66455 Å^3
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.58
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 3