methyl 6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]pyrimidine-4-carboxylate

• ChemBase编号: 784842
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: N1(c2cc(C(=O)OC)ncn2)C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C16H21N3O2/c1-21-16(20)14-6-15(18-9-17-14)19-7-12-10-2-3-11(5-4-10)13(12)8-19/h6,9-13H,2-5,7-8H2,1H3/t10-,11+,12-,13+
• InChIKey: DHQZHYSYNWSWMH-MPZDIEGVSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]pyrimidine-4-carboxylate
• 别名: methyl 6-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-4-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6126628
• LogD (pH = 7.4): 2.6130264
• Log P: 2.613031
• 摩尔折射率: 80.2967 cm^3
• 极化性: 30.349728 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.63
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3