5-{2-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid

• ChemBase编号: 836554
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(c2nc(c3cc(C(=O)O)c(cc3)OCC)ccn2)C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C19H24N4O4/c1-4-27-17-6-5-12(9-13(17)18(25)26)14-7-8-20-19(21-14)23-10-15(22(2)3)16(24)11-23/h5-9,15-16,24H,4,10-11H2,1-3H3,(H,25,26)/t15-,16-/m0/s1
• InChIKey: SYPMSOSRWCVHIO-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid
• IUPAC传统名: 5-{2-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid
• 别名: 5-{2-[(3S*,4S*)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.6497667
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.73021764
• LogD (pH = 7.4): -0.7565836
• Log P: -0.7275994
• 摩尔折射率: 102.0119 cm^3
• 极化性: 39.782436 Å^3
• 极化表面积: 99.02 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: 7
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.13
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 6