(3R,4S)-4-(3-methoxyphenyl)-1-[3-(prop-2-en-1-yloxy)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 789491
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1C[C@@H]([C@H](C1)N)c1cccc(c1)OC
• InChI: InChI=1S/C21H24N2O3/c1-3-10-26-18-9-5-7-16(12-18)21(24)23-13-19(20(22)14-23)15-6-4-8-17(11-15)25-2/h3-9,11-12,19-20H,1,10,13-14,22H2,2H3/t19-,20+/m1/s1
• InChIKey: WBHFNKBZTBOFLL-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(3-methoxyphenyl)-1-[3-(prop-2-en-1-yloxy)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(3-methoxyphenyl)-1-[3-(prop-2-en-1-yloxy)benzoyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[3-(allyloxy)benzoyl]-4-(3-methoxyphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4444843
• LogD (pH = 7.4): 0.8914225
• Log P: 2.451491
• 摩尔折射率: 102.0467 cm^3
• 极化性: 39.393345 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.11
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 6