(3R,4R)-4-cyclopropyl-1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-3-methylpiperidin-4-ol

• ChemBase编号: 360248
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: O=C(c1cccn1C1CC1)N1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C17H24N2O2/c1-12-11-18(10-8-17(12,21)13-4-5-13)16(20)15-3-2-9-19(15)14-6-7-14/h2-3,9,12-14,21H,4-8,10-11H2,1H3/t12-,17+/m1/s1
• InChIKey: KNLYNLFWZUWSPK-PXAZEXFGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.279413
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.462093
• LogD (pH = 7.4): 1.4620931
• Log P: 1.4620932
• 摩尔折射率: 81.6463 cm^3
• 极化性: 31.328028 Å^3
• 极化表面积: 45.47 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: 2
• 质子供体: 1
• Log P: 0.27
• LOG S: -2.84
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 3