6-(3-chlorothiophene-2-carbonyl)-1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octane

• ChemBase编号: 375962
• 分子式: C19H25ClN2O3S
• 平均质量: 396.9314
• 单一同位素质量: 396.12744135
• SMILES: c1(C(=O)N2CCC3(C(C(=O)N4C[C@H](O[C@H](C4)C)C)C3)CC2)c(ccs1)Cl
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)C1CC21CCN(CC2)C(=O)c1sccc1Cl
• InChI: InChI=1S/C19H25ClN2O3S/c1-12-10-22(11-13(2)25-12)17(23)14-9-19(14)4-6-21(7-5-19)18(24)16-15(20)3-8-26-16/h3,8,12-14H,4-7,9-11H2,1-2H3/t12-,13+,14?
• InChIKey: VYSZEOYHJZUNAO-PBWFPOADSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorothiophene-2-carbonyl)-1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octane
• IUPAC传统名: 6-(3-chlorothiophene-2-carbonyl)-1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octane
• 别名: 6-[(3-chloro-2-thienyl)carbonyl]-1-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.23967
• LogD (pH = 7.4): 2.2396743
• Log P: 2.2396743
• 摩尔折射率: 101.7556 cm^3
• 极化性: 39.31616 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.63
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2