N-[(3R,4S)-1-(4-methoxypyrimidin-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 540199
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(N2C[C@H](NC(=O)C3CCOCC3)[C@H](C2)CCC)nc(ccn1)OC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)c1nccc(n1)OC
• InChI: InChI=1S/C18H28N4O3/c1-3-4-14-11-22(18-19-8-5-16(21-18)24-2)12-15(14)20-17(23)13-6-9-25-10-7-13/h5,8,13-15H,3-4,6-7,9-12H2,1-2H3,(H,20,23)/t14-,15-/m0/s1
• InChIKey: YKBUDBRJURWSIT-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(4-methoxypyrimidin-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(4-methoxypyrimidin-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-[(3R*,4S*)-1-(4-methoxy-2-pyrimidinyl)-4-propyl-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.141199
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9847997
• LogD (pH = 7.4): 2.0322406
• Log P: 2.032883
• 摩尔折射率: 96.2029 cm^3
• 极化性: 36.61416 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.82
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6