(1S,5R)-6-(1H-indole-5-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 442779
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H27N3O2/c25-21(17-2-4-20-16(11-17)5-8-22-20)24-13-15-1-3-19(24)14-23(12-15)18-6-9-26-10-7-18/h2,4-5,8,11,15,18-19,22H,1,3,6-7,9-10,12-14H2/t15-,19+/m0/s1
• InChIKey: YQNUKWKZHGJMCM-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1H-indole-5-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1H-indole-5-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1H-indol-5-ylcarbonyl)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 15.914407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5117306
• LogD (pH = 7.4): 0.01744941
• Log P: 1.7483921
• 摩尔折射率: 102.3633 cm^3
• 极化性: 40.501617 Å^3
• 极化表面积: 48.57 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.27
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 2