(1S,5R)-3-[(2,4-diethoxy-3-methylphenyl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 837791
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(=O)N[C@@H]2CN(Cc3c(c(c(cc3)OCC)C)OCC)C[C@H]1CCC2
• Canonical SMILES: CCOc1c(ccc(c1C)OCC)CN1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C20H30N2O3/c1-4-24-18-10-9-15(19(14(18)3)25-5-2)11-22-12-16-7-6-8-17(13-22)21-20(16)23/h9-10,16-17H,4-8,11-13H2,1-3H3,(H,21,23)/t16-,17+/m1/s1
• InChIKey: DGTBRAIBNPFFAO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2,4-diethoxy-3-methylphenyl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-[(2,4-diethoxy-3-methylphenyl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-(2,4-diethoxy-3-methylbenzyl)-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.122465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13952512
• LogD (pH = 7.4): 1.913362
• Log P: 2.8048997
• 摩尔折射率: 99.3145 cm^3
• 极化性: 38.65967 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.71
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6