(1S,5R)-6-(cyclobutylmethyl)-3-(2-ethylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 588247
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cnc(nc3)CC)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H26N4O2/c1-2-17-20-8-15(9-21-17)18(24)22-11-14-6-7-16(12-22)23(19(14)25)10-13-4-3-5-13/h8-9,13-14,16H,2-7,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: AMIXYCVJOYCXSK-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(2-ethylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(2-ethylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(2-ethyl-5-pyrimidinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3966116
• LogD (pH = 7.4): 1.3966241
• Log P: 1.3966243
• 摩尔折射率: 94.9331 cm^3
• 极化性: 36.125607 Å^3
• 极化表面积: 66.4 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: 0.42
• LOG S: -2.06
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4