(1R,3s,6r,8S)-4-(2-ethylpyrimidine-5-carbonyl)-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 457491
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: N1(C(=O)c2cnc(nc2)CC)[C@@H]2C[C@@H]3C[C@H](C2)C[C@@H](C1)C3
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C17H23N3O/c1-2-16-18-8-14(9-19-16)17(21)20-10-13-4-11-3-12(5-13)7-15(20)6-11/h8-9,11-13,15H,2-7,10H2,1H3/t11-,12+,13+,15-
• InChIKey: MJKPDOZUNJXQBV-DHFHTIAQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-(2-ethylpyrimidine-5-carbonyl)-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC传统名: (1R,3s,6r,8S)-4-(2-ethylpyrimidine-5-carbonyl)-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: (1R*,3s,6r,8S*)-4-[(2-ethylpyrimidin-5-yl)carbonyl]-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2074366
• LogD (pH = 7.4): 2.2074487
• Log P: 2.2074487
• 摩尔折射率: 81.8946 cm^3
• 极化性: 31.21183 Å^3
• 极化表面积: 46.09 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: 1.64
• LOG S: -2.68
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2