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

• ChemBase编号: 479029
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)C(=O)CCC1CCCCC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCC1CCCCC1
• InChI: InChI=1S/C22H34N2O2/c1-23(2)21-16-24(22(25)14-9-17-7-5-4-6-8-17)15-20(21)18-10-12-19(26-3)13-11-18/h10-13,17,20-21H,4-9,14-16H2,1-3H3/t20-,21+/m0/s1
• InChIKey: FRVSYAIBZJAFSY-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-cyclohexyl-1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
• 别名: (3S*,4R*)-1-(3-cyclohexylpropanoyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.70821583
• LogD (pH = 7.4): 2.4589467
• Log P: 3.5860388
• 摩尔折射率: 106.1979 cm^3
• 极化性: 41.75307 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 4.16
• LOG S: -5.37
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6