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

• ChemBase编号: 774270
• 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)n(nc(c1)C(C)C)C
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H32N4O/c1-16(2)22-12-23(26(3)25-22)24(29)28-14-17-8-9-20(28)15-27(13-17)21-10-18-6-4-5-7-19(18)11-21/h4-7,12,16-17,20-21H,8-11,13-15H2,1-3H3/t17-,20+/m0/s1
• InChIKey: YHLRPDXHYPIBGK-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[1-methyl-3-(propan-2-yl)-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-isopropyl-2-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(3-isopropyl-1-methyl-1H-pyrazol-5-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): 0.28443426
• LogD (pH = 7.4): 1.8383362
• Log P: 3.5239873
• 摩尔折射率: 127.7225 cm^3
• 极化性: 44.376244 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.5
• LOG S: -4.2
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3