(1R,5R)-3-(2-methyl-4-phenylpyrimidine-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 762432
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCC)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C22H28N4O/c1-3-11-25-13-17-9-10-19(25)15-26(14-17)22(27)20-12-23-16(2)24-21(20)18-7-5-4-6-8-18/h4-8,12,17,19H,3,9-11,13-15H2,1-2H3/t17-,19-/m1/s1
• InChIKey: QVDMBAMLEFOAFO-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(2-methyl-4-phenylpyrimidine-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(2-methyl-4-phenylpyrimidine-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]-6-propyl-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): -0.12147925
• LogD (pH = 7.4): 1.5696356
• Log P: 3.0855796
• 摩尔折射率: 108.1268 cm^3
• 极化性: 42.601627 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: 2.09
• LOG S: -3.64
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4