(1R,5R)-6-(cyclobutylmethyl)-3-(2-phenylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 752444
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: N1(C(=O)c2cnc(nc2)c2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C23H28N4O/c28-23(20-11-24-22(25-12-20)19-7-2-1-3-8-19)27-15-18-9-10-21(16-27)26(14-18)13-17-5-4-6-17/h1-3,7-8,11-12,17-18,21H,4-6,9-10,13-16H2/t18-,21-/m1/s1
• InChIKey: VRZCIULVSXHOHP-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(2-phenylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(2-phenylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(2-phenylpyrimidin-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08156675
• LogD (pH = 7.4): 1.5520726
• Log P: 3.2155573
• 摩尔折射率: 121.4197 cm^3
• 极化性: 43.100082 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.25
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4