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

• ChemBase编号: 505460
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)c2nc(nc(c2)OC)OC)[C@@H]2C[C@@H]3C[C@H](C2)C[C@@H](C1)C3
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C17H23N3O3/c1-22-15-8-14(18-17(19-15)23-2)16(21)20-9-12-4-10-3-11(5-12)7-13(20)6-10/h8,10-13H,3-7,9H2,1-2H3/t10-,11+,12+,13-
• InChIKey: VISXCSFJDYHXJD-FNFFVJSTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.492502
• LogD (pH = 7.4): 2.492502
• Log P: 2.492502
• 摩尔折射率: 85.4572 cm^3
• 极化性: 32.69759 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.48
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3