(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 553929
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H30N4O/c1-3-21-15(2)22(25-24-21)23(28)27-13-16-8-9-19(27)14-26(12-16)20-10-17-6-4-5-7-18(17)11-20/h4-7,16,19-20H,3,8-14H2,1-2H3,(H,24,25)/t16-,19+/m0/s1
• InChIKey: PJSPKHPIPQRJIM-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 11.691507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.112401985
• LogD (pH = 7.4): 1.6439931
• Log P: 3.3707464
• 摩尔折射率: 112.9732 cm^3
• 极化性: 42.537758 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.32
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3