2-methyl-6-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-benzoxazole

• ChemBase编号: 850972
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C20H21N5O2/c1-13-23-17-6-4-15(9-18(17)27-13)19(26)25-11-14-3-5-16(25)12-24(10-14)20-21-7-2-8-22-20/h2,4,6-9,14,16H,3,5,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: RLRDSGRNLUPDRA-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-benzoxazole
• IUPAC传统名: 2-methyl-6-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-benzoxazole
• 别名: 2-methyl-6-{[(1S*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.802364
• LogD (pH = 7.4): 1.8044969
• Log P: 1.8045242
• 摩尔折射率: 101.0159 cm^3
• 极化性: 38.804005 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.11
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2