[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(3-methoxy-4-methylbenzoyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 527193
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)c2cc(c(cc2)C)OC)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(c(c1)OC)C)C
• InChI: InChI=1S/C18H28N2O3/c1-5-19(3)9-15-10-20(11-16(15)12-21)18(22)14-7-6-13(2)17(8-14)23-4/h6-8,15-16,21H,5,9-12H2,1-4H3/t15-,16-/m1/s1
• InChIKey: PXIYRZPXTIJQPB-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(3-methoxy-4-methylbenzoyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(3-methoxy-4-methylbenzoyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-(3-methoxy-4-methylbenzoyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.341692
• LogD (pH = 7.4): -1.0404795
• Log P: 1.0380422
• 摩尔折射率: 93.0536 cm^3
• 极化性: 35.434246 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.35
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6