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

• ChemBase编号: 499375
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-28-18-23-24-12-21(13-25-23)16-27-15-20-9-10-22(27)17-26(14-20)11-5-8-19-6-3-2-4-7-19/h2-4,6-7,12-13,20,22H,5,8-11,14-18H2,1H3/t20-,22+/m0/s1
• InChIKey: XIFPTTHXRLNWQY-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-(3-phenylpropyl)-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): -0.51568043
• LogD (pH = 7.4): 0.6701401
• Log P: 3.0724635
• 摩尔折射率: 114.1829 cm^3
• 极化性: 44.295025 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.82
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8