N-[(3R,4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 448231
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(c2cc(C3CC3)ncn2)C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)c1ncnc(c1)C1CC1)C
• InChI: InChI=1S/C20H30N4O2/c1-13(2)16-10-24(19-9-17(14-3-4-14)21-12-22-19)11-18(16)23-20(25)15-5-7-26-8-6-15/h9,12-16,18H,3-8,10-11H2,1-2H3,(H,23,25)/t16-,18+/m1/s1
• InChIKey: PRZLCPMBXUTPFE-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.313535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9529743
• LogD (pH = 7.4): 2.2595963
• Log P: 2.265385
• 摩尔折射率: 101.732 cm^3
• 极化性: 38.784195 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.74
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5