N-[(3R,4S)-4-cyclopropyl-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]-2-methoxy-2-methylpropanamide

• ChemBase编号: 793911
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(c2nc(ccn2)OC)C[C@@H]([C@@H](NC(=O)C(OC)(C)C)C1)C1CC1
• Canonical SMILES: COc1ccnc(n1)N1C[C@@H]([C@H](C1)NC(=O)C(OC)(C)C)C1CC1
• InChI: InChI=1S/C17H26N4O3/c1-17(2,24-4)15(22)19-13-10-21(9-12(13)11-5-6-11)16-18-8-7-14(20-16)23-3/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,19,22)/t12-,13+/m1/s1
• InChIKey: OOLJZWQZISQSJT-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.499965
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7699383
• LogD (pH = 7.4): 1.8173679
• Log P: 1.8180102
• 摩尔折射率: 91.2582 cm^3
• 极化性: 34.77995 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: 2.13
• LOG S: -3.46
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6