(3R,4S)-4-cyclopropyl-1-[4-(4-methylphenoxymethyl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 765251
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)c2ccc(COc3ccc(cc3)C)cc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Cc1ccc(cc1)OCc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C22H26N2O2/c1-15-2-10-19(11-3-15)26-14-16-4-6-18(7-5-16)22(25)24-12-20(17-8-9-17)21(23)13-24/h2-7,10-11,17,20-21H,8-9,12-14,23H2,1H3/t20-,21+/m1/s1
• InChIKey: OJUSUZTUJIBONP-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[4-(4-methylphenoxymethyl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[4-(4-methylphenoxymethyl)benzoyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-{4-[(4-methylphenoxy)methyl]benzoyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27089065
• LogD (pH = 7.4): 1.2753885
• Log P: 3.249865
• 摩尔折射率: 103.327 cm^3
• 极化性: 39.99718 Å^3
• 极化表面积: 55.56 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: 1
• Log P: 2.55
• LOG S: -3.93
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5