(1S,5R)-6-(1H-indole-2-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 647506
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)c2[nH]c3c(c2)cccc3)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H27N3O2/c25-21(20-11-16-3-1-2-4-19(16)22-20)24-13-15-5-6-18(24)14-23(12-15)17-7-9-26-10-8-17/h1-4,11,15,17-18,22H,5-10,12-14H2/t15-,18+/m0/s1
• InChIKey: LQCLISSBXJXFGV-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -1.5928494
• LogD (pH = 7.4): -0.065094635
• Log P: 1.6683931
• 摩尔折射率: 102.2408 cm^3
• 极化性: 40.509018 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
• Acid pKa: 12.322509
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 2.55
• LOG S: -3.96
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1