(1S,5R)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 713944
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C1(C(C1C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncccc1)(C)C)(C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C21H29N3O2/c1-20(2)17(21(20,3)4)19(26)23-11-14-8-9-16(13-23)24(18(14)25)12-15-7-5-6-10-22-15/h5-7,10,14,16-17H,8-9,11-13H2,1-4H3/t14-,16+/m0/s1
• InChIKey: GQVTXTSGRVACRJ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-pyridinylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6992577
• LogD (pH = 7.4): 1.7167073
• Log P: 1.7169348
• 摩尔折射率: 99.1841 cm^3
• 极化性: 39.123516 Å^3
• 极化表面积: 53.51 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: 2.08
• LOG S: -2.27
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3