1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 402726
• 分子式: C22H30N2O3S
• 平均质量: 402.5502
• 单一同位素质量: 402.19771383
• SMILES: C1(C2(C1)CCN(C(=O)CSc1ccccc1)CC2)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)C1CC21CCN(CC2)C(=O)CSc1ccccc1
• InChI: InChI=1S/C22H30N2O3S/c1-16-13-24(14-17(2)27-16)21(26)19-12-22(19)8-10-23(11-9-22)20(25)15-28-18-6-4-3-5-7-18/h3-7,16-17,19H,8-15H2,1-2H3/t16-,17+,19?
• InChIKey: GDTUHHGCVGOGPP-JJTKIYQPSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}-2-(phenylsulfanyl)ethanone
• 别名: 1-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-6-[(phenylthio)acetyl]-6-azaspiro[2.5]octane

理论计算性质

JChem

• Acid pKa: 18.84809
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8600277
• LogD (pH = 7.4): 1.860032
• Log P: 1.860032
• 摩尔折射率: 111.7958 cm^3
• 极化性: 43.76528 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.18
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4