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

• ChemBase编号: 409620
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C(=O)CCc1ccc(cc1)O
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C22H28N2O2/c1-16-4-9-18(10-5-16)20-14-24(15-21(20)23(2)3)22(26)13-8-17-6-11-19(25)12-7-17/h4-7,9-12,20-21,25H,8,13-15H2,1-3H3/t20-,21+/m0/s1
• InChIKey: YJKOJCDTZCFQHU-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.54978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.576713
• LogD (pH = 7.4): 2.3170807
• Log P: 3.2413826
• 摩尔折射率: 105.7014 cm^3
• 极化性: 40.88393 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.81
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5