(1S,5R)-6-(2,3-dihydro-1H-indene-5-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 361703
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C23H27N3O/c27-23(21-8-7-19-4-1-5-20(19)11-21)26-15-18-6-9-22(26)16-25(14-18)13-17-3-2-10-24-12-17/h2-3,7-8,10-12,18,22H,1,4-6,9,13-16H2/t18-,22+/m0/s1
• InChIKey: ODOXWDCMNUFRFI-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,3-dihydro-1H-indene-5-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,3-dihydro-1H-indene-5-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,3-dihydro-1H-inden-5-ylcarbonyl)-3-(3-pyridinylmethyl)-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): 0.91794616
• LogD (pH = 7.4): 2.6507378
• Log P: 3.2029302
• 摩尔折射率: 108.1382 cm^3
• 极化性: 41.30115 Å^3
• 极化表面积: 36.44 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: 2.26
• LOG S: -2.47
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3