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

• ChemBase编号: 460480
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C20H25N5O/c1-14-9-19(23-15(2)22-14)20(26)25-11-16-6-7-18(25)13-24(10-16)12-17-5-3-4-8-21-17/h3-5,8-9,16,18H,6-7,10-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: LKVCETDZPNNOTG-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,6-dimethylpyrimidine-4-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,6-dimethylpyrimidine-4-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-(2-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): -0.118835926
• LogD (pH = 7.4): 1.2778015
• Log P: 1.4375443
• 摩尔折射率: 100.243 cm^3
• 极化性: 38.402847 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: -0.86
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3