(1R,2R,6S,7S)-4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 730533
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N1(C(=O)c2c(nc(nc2)C)c2ccccc2)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C20H21N3O2/c1-12-21-9-14(19(22-12)13-5-3-2-4-6-13)20(24)23-10-15-16(11-23)18-8-7-17(15)25-18/h2-6,9,15-18H,7-8,10-11H2,1H3/t15-,16+,17+,18-
• InChIKey: AMMPGGSHFSEWHA-FZDBZEDMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8496213
• LogD (pH = 7.4): 1.8497809
• Log P: 1.849783
• 摩尔折射率: 94.498 cm^3
• 极化性: 37.33057 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.18
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2