(1R,5R)-3-cyclobutanecarbonyl-6-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 326484
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)cc[nH]2)C1CCC1
• InChI: InChI=1S/C21H27N3O/c25-21(17-2-1-3-17)24-13-16-4-6-19(14-24)23(12-16)11-15-5-7-20-18(10-15)8-9-22-20/h5,7-10,16-17,19,22H,1-4,6,11-14H2/t16-,19-/m1/s1
• InChIKey: QNKUIPPCJNWJDU-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.40847
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.0025860106
• LogD (pH = 7.4): 1.7467227
• Log P: 2.8818696
• 摩尔折射率: 99.8301 cm^3
• 极化性: 40.050404 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.02
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3