1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-phenoxypropan-1-one

• ChemBase编号: 669168
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C[C@H]([C@@H](C1)CCC)N(C)C)C(=O)CCOc1ccccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C18H28N2O2/c1-4-8-15-13-20(14-17(15)19(2)3)18(21)11-12-22-16-9-6-5-7-10-16/h5-7,9-10,15,17H,4,8,11-14H2,1-3H3/t15-,17-/m1/s1
• InChIKey: UVWQMNIXKKTENP-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-phenoxypropan-1-one
• 别名: (3S*,4R*)-N,N-dimethyl-1-(3-phenoxypropanoyl)-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.720353
• LogD (pH = 7.4): 0.84755415
• Log P: 2.5062873
• 摩尔折射率: 89.1249 cm^3
• 极化性: 35.11368 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.85
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7