(1R,5R)-6-[(3,5-dimethyl-1H-indol-2-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 441226
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3[nH]c4c(c3C)cc(cc4)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C23H27N5O/c1-15-3-6-20-19(9-15)16(2)22(26-20)14-27-11-17-4-5-18(27)13-28(12-17)23(29)21-10-24-7-8-25-21/h3,6-10,17-18,26H,4-5,11-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: RNTNDVVJLOYMDO-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(3,5-dimethyl-1H-indol-2-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(3,5-dimethyl-1H-indol-2-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(3,5-dimethyl-1H-indol-2-yl)methyl]-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.997189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.048344698
• LogD (pH = 7.4): 1.7146536
• Log P: 2.4090285
• 摩尔折射率: 113.7745 cm^3
• 极化性: 44.509125 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.67
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3