(3R,4S)-1-(3-chloro-4-propoxybenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-amine

• ChemBase编号: 859287
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: N1(C(=O)c2cc(c(cc2)OCCC)Cl)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: CCCOc1ccc(cc1Cl)C(=O)N1C[C@@H]([C@H](C1)N)c1cccc(c1)OC
• InChI: InChI=1S/C21H25ClN2O3/c1-3-9-27-20-8-7-15(11-18(20)22)21(25)24-12-17(19(23)13-24)14-5-4-6-16(10-14)26-2/h4-8,10-11,17,19H,3,9,12-13,23H2,1-2H3/t17-,19+/m1/s1
• InChIKey: HAQTUHRSCNOYRD-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(3-chloro-4-propoxybenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(3-chloro-4-propoxybenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(3-chloro-4-propoxybenzoyl)-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): 0.30764088
• LogD (pH = 7.4): 1.6435478
• Log P: 3.2036164
• 摩尔折射率: 106.9614 cm^3
• 极化性: 41.524616 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: 3.7
• LOG S: -5.2
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 6