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

• ChemBase编号: 843249
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(=O)C(Oc2c(OC)cccc2)(C)C)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: COc1ccccc1OC(C(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C)(C)C
• InChI: InChI=1S/C20H32N2O3/c1-14(2)15-12-22(13-16(15)21(5)6)19(23)20(3,4)25-18-11-9-8-10-17(18)24-7/h8-11,14-16H,12-13H2,1-7H3/t15-,16+/m0/s1
• InChIKey: DRUNBQNPVTZDNT-JKSUJKDBSA-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-(2-methoxyphenoxy)-2-methylpropan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-2-(2-methoxyphenoxy)-2-methylpropan-1-one
• 别名: (3S*,4R*)-4-isopropyl-1-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2781958
• LogD (pH = 7.4): 1.2820204
• Log P: 2.955584
• 摩尔折射率: 100.0435 cm^3
• 极化性: 39.469204 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.97
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6