(1R,5R)-6-(cyclobutylmethyl)-3-(3-ethyl-1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 671288
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C23H31N3O/c1-2-19-20-8-3-4-9-21(20)24-22(19)23(27)26-14-17-10-11-18(15-26)25(13-17)12-16-6-5-7-16/h3-4,8-9,16-18,24H,2,5-7,10-15H2,1H3/t17-,18-/m1/s1
• InChIKey: IYSRKSPEDHBPCT-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.401378
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5734087
• LogD (pH = 7.4): 2.0172503
• Log P: 3.8903432
• 摩尔折射率: 109.9505 cm^3
• 极化性: 43.45053 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.55
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4