(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-4-ol

• ChemBase编号: 376347
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(nc(N2CC([C@](CC2)(O)COC)(C)C)cnc1)C(=O)N1CCCC1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H28N4O3/c1-17(2)12-22(9-6-18(17,24)13-25-3)15-11-19-10-14(20-15)16(23)21-7-4-5-8-21/h10-11,24H,4-9,12-13H2,1-3H3/t18-/m1/s1
• InChIKey: YOBIYSDABXRVBS-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-4-ol
• 别名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[6-(1-pyrrolidinylcarbonyl)-2-pyrazinyl]-4-piperidinol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.546893
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.49656972
• LogD (pH = 7.4): 0.4965702
• Log P: 0.4965705
• 摩尔折射率: 95.9438 cm^3
• 极化性: 36.350838 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.2
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4