N-[(3R,4S)-4-cyclopropyl-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 641004
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(c2cc(ncn2)OC)C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C1CC1
• Canonical SMILES: COc1ncnc(c1)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)C1CCOCC1
• InChI: InChI=1S/C18H26N4O3/c1-24-17-8-16(19-11-20-17)22-9-14(12-2-3-12)15(10-22)21-18(23)13-4-6-25-7-5-13/h8,11-15H,2-7,9-10H2,1H3,(H,21,23)/t14-,15+/m1/s1
• InChIKey: PKSDGRUFLOPQJK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(6-methoxy-4-pyrimidinyl)-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.019737
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.259438
• LogD (pH = 7.4): 1.3263539
• Log P: 1.327279
• 摩尔折射率: 94.7158 cm^3
• 极化性: 35.891663 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.01
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5