(1S,5R)-6-(2-ethylpyrimidine-5-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 523777
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1(C(=O)c2cnc(nc2)CC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C20H25N5O/c1-2-19-22-9-17(10-23-19)20(26)25-13-16-3-4-18(25)14-24(12-16)11-15-5-7-21-8-6-15/h5-10,16,18H,2-4,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: WUHBMNHGFTZWOY-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-ethylpyrimidine-5-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-ethylpyrimidine-5-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-ethyl-5-pyrimidinyl)carbonyl]-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0199755
• LogD (pH = 7.4): 0.73640364
• Log P: 1.3395628
• 摩尔折射率: 101.1726 cm^3
• 极化性: 38.474987 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: -0.06
• LOG S: -1.72
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4