1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-2-(3,4-dimethylphenoxy)ethan-1-one

• ChemBase编号: 749363
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)C(C)C)C(=O)COc1cc(c(cc1)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)COc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C19H30N2O2/c1-13(2)17-10-21(11-18(17)20(5)6)19(22)12-23-16-8-7-14(3)15(4)9-16/h7-9,13,17-18H,10-12H2,1-6H3/t17-,18+/m0/s1
• InChIKey: RLGFHJKXJHQFDC-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-2-(3,4-dimethylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
• 别名: (3S*,4R*)-1-[(3,4-dimethylphenoxy)acetyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 16.568972
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.09521899
• LogD (pH = 7.4): 1.4649894
• Log P: 3.138568
• 摩尔折射率: 94.4555 cm^3
• 极化性: 36.79997 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.01
• LOG S: -4.09
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5