(1S,5R)-3-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 500264
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCC)Cc1cnc(c2c(OC)cccc2)nc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cnc(nc1)c1ccccc1OC
• InChI: InChI=1S/C22H30N4O/c1-3-10-26-15-17-8-9-19(26)16-25(13-17)14-18-11-23-22(24-12-18)20-6-4-5-7-21(20)27-2/h4-7,11-12,17,19H,3,8-10,13-16H2,1-2H3/t17-,19+/m0/s1
• InChIKey: PTYOONRAMMIYKN-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-{[2-(2-methoxyphenyl)-5-pyrimidinyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4209791
• LogD (pH = 7.4): 1.7205489
• Log P: 3.371902
• 摩尔折射率: 120.2834 cm^3
• 极化性: 43.21557 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.41
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6