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

• ChemBase编号: 819423
• 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)N(C)C)c1ccc(cc1)C)C(=O)CCOCC
• Canonical SMILES: CCOCCC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C18H28N2O2/c1-5-22-11-10-18(21)20-12-16(17(13-20)19(3)4)15-8-6-14(2)7-9-15/h6-9,16-17H,5,10-13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: FBOBQAXUUZFWRL-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9801571
• LogD (pH = 7.4): 0.7631142
• Log P: 1.9301583
• 摩尔折射率: 90.299 cm^3
• 极化性: 35.049133 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: 2.13
• LOG S: -3.24
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6