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

• ChemBase编号: 484733
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)C(C)C)C(=O)CCCOCc1ccccc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)CCCOCc1ccccc1)C
• InChI: InChI=1S/C20H32N2O2/c1-16(2)18-13-22(14-19(18)21(3)4)20(23)11-8-12-24-15-17-9-6-5-7-10-17/h5-7,9-10,16,18-19H,8,11-15H2,1-4H3/t18-,19+/m0/s1
• InChIKey: RPJKJDRPCLUGEK-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]butan-1-one
• IUPAC传统名: 4-(benzyloxy)-1-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]butan-1-one
• 别名: (3S*,4R*)-1-[4-(benzyloxy)butanoyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5629677
• LogD (pH = 7.4): 0.9972102
• Log P: 2.670847
• 摩尔折射率: 98.9314 cm^3
• 极化性: 38.812286 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.2
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8