2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase编号: 433879
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: N1(CC(=O)N2CCC3(CN(CC3)C)CC2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C17H31N3O2/c1-14-10-19(11-15(2)22-14)12-16(21)20-8-5-17(6-9-20)4-7-18(3)13-17/h14-15H,4-13H2,1-3H3/t14-,15+
• InChIKey: LNKBAWXSFBUDPR-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}ethanone
• 别名: 8-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]acetyl}-2-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9840782
• LogD (pH = 7.4): -1.7790642
• Log P: 0.31508672
• 摩尔折射率: 88.536 cm^3
• 极化性: 34.80766 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.35
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2