(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(2-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 437567
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2cnc(nc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C21H26N4O2/c1-15-22-9-18(10-23-15)21(26)25-13-17-3-6-19(25)14-24(12-17)11-16-4-7-20(27-2)8-5-16/h4-5,7-10,17,19H,3,6,11-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: HYOYSYPNBINTPB-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(2-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(2-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[(2-methyl-5-pyrimidinyl)carbonyl]-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): -0.7870881
• LogD (pH = 7.4): 0.99278665
• Log P: 1.7282759
• 摩尔折射率: 105.1658 cm^3
• 极化性: 40.050888 Å^3
• 极化表面积: 58.56 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: 0.82
• LOG S: -2.57
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4