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

• ChemBase编号: 854546
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(C(=O)c2n(ccc2)C(C)C)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: CC(n1cccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H31N3O/c1-17(2)26-11-5-8-23(26)24(28)27-15-18-9-10-21(27)16-25(14-18)22-12-19-6-3-4-7-20(19)13-22/h3-8,11,17-18,21-22H,9-10,12-16H2,1-2H3/t18-,21+/m0/s1
• InChIKey: FUBCXQYMEQLJSO-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-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1-isopropylpyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5176044
• LogD (pH = 7.4): 2.0193613
• Log P: 3.7981782
• 摩尔折射率: 113.8491 cm^3
• 极化性: 43.519974 Å^3
• 极化表面积: 28.48 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.44
• 极化表面积: 28.48 Å^2