2-cyclopentyl-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 609444
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C(=O)CC2CCCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)CC1CCCC1
• InChI: InChI=1S/C20H29N3O/c24-20(11-16-5-1-2-6-16)23-13-17-8-9-19(15-23)22(12-17)14-18-7-3-4-10-21-18/h3-4,7,10,16-17,19H,1-2,5-6,8-9,11-15H2/t17-,19-/m1/s1
• InChIKey: QWLYBJHMOCZXKY-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-(cyclopentylacetyl)-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): 0.63139826
• LogD (pH = 7.4): 2.0879853
• Log P: 2.2800772
• 摩尔折射率: 95.2406 cm^3
• 极化性: 37.602455 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: 2.44
• LOG S: -2.37
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4