(3R,4R)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 554153
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)cn(cc1)C(C)(C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C20H32N2O3/c1-15-13-21(10-8-20(15,24)17-6-11-25-12-7-17)18(23)16-5-9-22(14-16)19(2,3)4/h5,9,14-15,17,24H,6-8,10-13H2,1-4H3/t15-,20+/m1/s1
• InChIKey: JXFCAAOMCXMBCS-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7716967
• LogD (pH = 7.4): 1.7716967
• Log P: 1.7716968
• 摩尔折射率: 99.7147 cm^3
• 极化性: 38.2731 Å^3
• 极化表面积: 54.7 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: 1
• Log P: 1.15
• LOG S: -2.72
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 3