1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 840747
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: N1([C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2)C(=O)CCc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)CCc1ccncc1
• InChI: InChI=1S/C24H29N3O/c28-24(8-6-18-9-11-25-12-10-18)27-16-19-5-7-22(27)17-26(15-19)23-13-20-3-1-2-4-21(20)14-23/h1-4,9-12,19,22-23H,5-8,13-17H2/t19-,22+/m0/s1
• InChIKey: UGWUIKYILGCOLF-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-(3-pyridin-4-ylpropanoyl)-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): -0.37318006
• LogD (pH = 7.4): 1.2646886
• Log P: 3.0082955
• 摩尔折射率: 111.6442 cm^3
• 极化性: 43.369686 Å^3
• 极化表面积: 36.44 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: 3.42
• LOG S: -3.56
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4