(3R,4S)-4-cyclopropyl-1-[3-(methoxymethyl)benzoyl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 412422
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)c2cc(COC)ccc2)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: COCc1cccc(c1)C(=O)N1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C18H26N2O2/c1-19(2)17-11-20(10-16(17)14-7-8-14)18(21)15-6-4-5-13(9-15)12-22-3/h4-6,9,14,16-17H,7-8,10-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: LSYMJQRXLPYYCX-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[3-(methoxymethyl)benzoyl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[3-(methoxymethyl)benzoyl]-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[3-(methoxymethyl)benzoyl]-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): -1.372154
• LogD (pH = 7.4): 0.18869664
• Log P: 1.8610468
• 摩尔折射率: 88.8464 cm^3
• 极化性: 34.17072 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: 0.68
• LOG S: -1.99
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5