1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

• ChemBase编号: 833310
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C[C@H]([C@@H](C1)CCC)N(C)C)C(=O)CCc1ccc(cc1)O
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C18H28N2O2/c1-4-5-15-12-20(13-17(15)19(2)3)18(22)11-8-14-6-9-16(21)10-7-14/h6-7,9-10,15,17,21H,4-5,8,11-13H2,1-3H3/t15-,17-/m1/s1
• InChIKey: WBZVLGRRALNDAU-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• 别名: 4-{3-[(3S*,4R*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]-3-oxopropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.637175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49634227
• LogD (pH = 7.4): 1.0711094
• Log P: 2.2865498
• 摩尔折射率: 89.7672 cm^3
• 极化性: 35.038364 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.91
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6