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

• ChemBase编号: 419431
• 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[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(c1ccc2c(c1)CCC2)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C23H27N3O/c27-23(20-9-8-18-4-3-5-19(18)12-20)26-14-17-7-10-22(16-26)25(13-17)15-21-6-1-2-11-24-21/h1-2,6,8-9,11-12,17,22H,3-5,7,10,13-16H2/t17-,22-/m1/s1
• InChIKey: HOZLMRGWFMCHSJ-VGOFRKELSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(2,3-dihydro-1H-indene-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(2,3-dihydro-1H-indene-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(2,3-dihydro-1H-inden-5-ylcarbonyl)-6-(2-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): 1.7480441
• LogD (pH = 7.4): 3.1305132
• Log P: 3.2844021
• 摩尔折射率: 107.616 cm^3
• 极化性: 41.302036 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