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

• ChemBase编号: 586381
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C(=O)CCc1occc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCc1ccco1
• InChI: InChI=1S/C20H26N2O2/c1-15-6-8-16(9-7-15)18-13-22(14-19(18)21(2)3)20(23)11-10-17-5-4-12-24-17/h4-9,12,18-19H,10-11,13-14H2,1-3H3/t18-,19+/m0/s1
• InChIKey: KBNUNTWVSPKXDH-RBUKOAKNSA-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-(furan-2-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
• 别名: (3S*,4R*)-1-[3-(2-furyl)propanoyl]-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.2166089
• LogD (pH = 7.4): 1.5266623
• Log P: 2.6937068
• 摩尔折射率: 96.2654 cm^3
• 极化性: 37.131126 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.12
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5