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

• ChemBase编号: 616906
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)C(=O)CCOCC
• Canonical SMILES: CCOCCC(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)OC)N(C)C
• InChI: InChI=1S/C18H28N2O3/c1-5-23-11-10-18(21)20-12-16(17(13-20)19(2)3)14-6-8-15(22-4)9-7-14/h6-9,16-17H,5,10-13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: XCIUBCDGSQTVCH-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 91.721 cm^3
• 极化性: 35.79817 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.618757
• LogD (pH = 7.4): 0.13197401
• Log P: 1.2590656

Provided by Chembridge

• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.89