1-(3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one

• ChemBase编号: 498913
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C2CCN(C(=O)c3cc(N4C(=O)CCC4)ccc3)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C22H31N3O3/c1-16-14-24(15-17(2)28-16)19-8-11-23(12-9-19)22(27)18-5-3-6-20(13-18)25-10-4-7-21(25)26/h3,5-6,13,16-17,19H,4,7-12,14-15H2,1-2H3/t16-,17+
• InChIKey: BDRNMFXXNJARPP-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one
• IUPAC传统名: 1-(3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one
• 别名: 1-[3-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}carbonyl)phenyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2174662
• LogD (pH = 7.4): 0.5457211
• Log P: 1.2414733
• 摩尔折射率: 109.1672 cm^3
• 极化性: 42.01528 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 0.64
• LOG S: -2.56
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3