4-chloro-2-({1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}methyl)phenol

• ChemBase编号: 393087
• 分子式: C21H29ClN2O3
• 平均质量: 392.91956
• 单一同位素质量: 392.18667048
• SMILES: C1(C2(C1)CCN(Cc1c(ccc(c1)Cl)O)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)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C21H29ClN2O3/c1-14-11-24(12-15(2)27-14)20(26)18-10-21(18)5-7-23(8-6-21)13-16-9-17(22)3-4-19(16)25/h3-4,9,14-15,18,25H,5-8,10-13H2,1-2H3/t14-,15+,18?
• InChIKey: QYMUVGDJEJMICB-MVVMVCHASA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-({1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}methyl)phenol
• IUPAC传统名: 4-chloro-2-({1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}methyl)phenol
• 别名: 4-chloro-2-[(1-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-6-azaspiro[2.5]oct-6-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 7.6997104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16210175
• LogD (pH = 7.4): 1.4591466
• Log P: 1.7336626
• 摩尔折射率: 106.5175 cm^3
• 极化性: 41.666336 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.52
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3