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

• ChemBase编号: 633513
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H32N4O/c1-3-10-27-16-23(17(2)25-27)24(29)28-14-18-8-9-21(28)15-26(13-18)22-11-19-6-4-5-7-20(19)12-22/h4-7,16,18,21-22H,3,8-15H2,1-2H3/t18-,21+/m0/s1
• InChIKey: IIRBOHAICQIIFL-GHTZIAJQSA-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-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(3-methyl-1-propylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0051375595
• LogD (pH = 7.4): 1.5645409
• Log P: 3.2397945
• 摩尔折射率: 127.9162 cm^3
• 极化性: 44.375286 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.88
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4