(2R,6S)-4-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine

• ChemBase编号: 428251
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: c1(C(=O)N2CCC(N3C[C@H](O[C@H](C3)C)C)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C20H33N3O2/c1-15-12-22(13-16(2)25-15)18-7-9-21(10-8-18)19(24)17-6-11-23(14-17)20(3,4)5/h6,11,14-16,18H,7-10,12-13H2,1-5H3/t15-,16+
• InChIKey: HECJBORWQPVESI-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4-piperidinyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.19054675
• LogD (pH = 7.4): 1.5728583
• Log P: 2.2702138
• 摩尔折射率: 101.7541 cm^3
• 极化性: 39.174187 Å^3
• 极化表面积: 37.71 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: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.08
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 3