(1R,2R,6S,7S)-4-(6-methyl-2-phenylpyrimidin-4-yl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 818543
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: N1(c2nc(nc(c2)C)c2ccccc2)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C19H21N3O/c1-12-9-18(21-19(20-12)13-5-3-2-4-6-13)22-10-14-15(11-22)17-8-7-16(14)23-17/h2-6,9,14-17H,7-8,10-11H2,1H3/t14-,15+,16+,17-
• InChIKey: WJFVIFHALHJPDL-ZYGGUILKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(6-methyl-2-phenylpyrimidin-4-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(6-methyl-2-phenylpyrimidin-4-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-(6-methyl-2-phenyl-4-pyrimidinyl)-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): 2.672267
• LogD (pH = 7.4): 3.4042156
• Log P: 3.4297159
• 摩尔折射率: 100.9823 cm^3
• 极化性: 34.95609 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.37
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2