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

• ChemBase编号: 562006
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C23H28N4O/c28-23(22-11-21(24-25-22)16-6-7-16)27-13-15-5-8-19(27)14-26(12-15)20-9-17-3-1-2-4-18(17)10-20/h1-4,11,15-16,19-20H,5-10,12-14H2,(H,24,25)/t15-,19+/m0/s1
• InChIKey: KIQHCVKKUNNLRI-HNAYVOBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.780878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30508268
• LogD (pH = 7.4): 1.2443134
• Log P: 2.510214
• 摩尔折射率: 110.7043 cm^3
• 极化性: 41.88498 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: 2.36
• LOG S: -3.96
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3