[(3R,4R)-4-[(dimethylamino)methyl]-1-(2-methoxy-6-methylbenzoyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 371962
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)c2c(OC)cccc2C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1c(C)cccc1OC
• InChI: InChI=1S/C17H26N2O3/c1-12-6-5-7-15(22-4)16(12)17(21)19-9-13(8-18(2)3)14(10-19)11-20/h5-7,13-14,20H,8-11H2,1-4H3/t13-,14-/m1/s1
• InChIKey: PNRSLUCVMSGGSJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(2-methoxy-6-methylbenzoyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(2-methoxy-6-methylbenzoyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(2-methoxy-6-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): -2.6122088
• LogD (pH = 7.4): -1.1294698
• Log P: 0.68123424
• 摩尔折射率: 88.305 cm^3
• 极化性: 33.59656 Å^3
• 极化表面积: 53.01 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: 0.13
• LOG S: -2.86
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5