(3R,4R)-1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 376949
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1cccn1C1CC1
• InChI: InChI=1S/C19H28N2O3/c1-14-13-20(10-8-19(14,23)15-6-11-24-12-7-15)18(22)17-3-2-9-21(17)16-4-5-16/h2-3,9,14-16,23H,4-8,10-13H2,1H3/t14-,19+/m1/s1
• InChIKey: UTTNWGYJXVFKED-KUHUBIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1033026
• LogD (pH = 7.4): 1.1033027
• Log P: 1.1033028
• 摩尔折射率: 92.9978 cm^3
• 极化性: 35.712452 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: -0.19
• LOG S: -2.77
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 3