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

• ChemBase编号: 863046
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(Cc3cnc(nc3)COC)C[C@H](C1)CC2
• Canonical SMILES: COCc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H30N4O/c1-28-16-23-24-10-18(11-25-23)14-26-12-17-6-7-21(26)15-27(13-17)22-8-19-4-2-3-5-20(19)9-22/h2-5,10-11,17,21-22H,6-9,12-16H2,1H3/t17-,21-/m1/s1
• InChIKey: OQLXFDHHFVTLHC-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-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): -0.85010713
• LogD (pH = 7.4): 0.25853953
• Log P: 2.744822
• 摩尔折射率: 112.5617 cm^3
• 极化性: 43.47908 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.6
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5