(1R,2S,6R,7S)-4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 716107
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(C(=O)c2c(nc(nc2)C2CC2)C)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: Cc1nc(ncc1C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)C1CC1
• InChI: InChI=1S/C19H25N3O/c1-11-15(8-20-18(21-11)14-6-7-14)19(23)22-9-16-12-2-3-13(5-4-12)17(16)10-22/h8,12-14,16-17H,2-7,9-10H2,1H3/t12-,13+,16-,17+
• InChIKey: HYASJLRXHSPMIJ-AZQPONJRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-[(2-cyclopropyl-4-methyl-5-pyrimidinyl)carbonyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3717453
• LogD (pH = 7.4): 2.371839
• Log P: 2.3718402
• 摩尔折射率: 89.3882 cm^3
• 极化性: 34.088238 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: 1.94
• LOG S: -3.13
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2