(3R,4S)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-N,N-dimethyl-4-phenylpyrrolidin-3-amine

• ChemBase编号: 780639
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)C2(COC)CCC2)C[C@@H]([C@H](C1)N(C)C)c1ccccc1
• Canonical SMILES: COCC1(CCC1)C(=O)N1C[C@@H]([C@H](C1)N(C)C)c1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-20(2)17-13-21(12-16(17)15-8-5-4-6-9-15)18(22)19(14-23-3)10-7-11-19/h4-6,8-9,16-17H,7,10-14H2,1-3H3/t16-,17+/m1/s1
• InChIKey: YQEVPMNCVABMOW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-N,N-dimethyl-4-phenylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-N,N-dimethyl-4-phenylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-N,N-dimethyl-4-phenyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.74529725
• LogD (pH = 7.4): 1.0038768
• Log P: 2.1397722
• 摩尔折射率: 92.3835 cm^3
• 极化性: 36.23897 Å^3
• 极化表面积: 32.78 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: 1.7
• LOG S: -2.96
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5