(3R,4S)-1-[3-(5,6-dimethyl-2,3-dihydro-1H-isoindol-2-yl)benzoyl]-4-propylpyrrolidin-3-amine

• ChemBase编号: 853171
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(C(=O)c2cc(N3Cc4c(C3)cc(c(c4)C)C)ccc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1cccc(c1)N1Cc2c(C1)cc(c(c2)C)C
• InChI: InChI=1S/C24H31N3O/c1-4-6-19-12-27(15-23(19)25)24(28)18-7-5-8-22(11-18)26-13-20-9-16(2)17(3)10-21(20)14-26/h5,7-11,19,23H,4,6,12-15,25H2,1-3H3/t19-,23-/m0/s1
• InChIKey: UQJVLJTVJJCSMR-CVDCTZTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[3-(5,6-dimethyl-2,3-dihydro-1H-isoindol-2-yl)benzoyl]-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)benzoyl]-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[3-(5,6-dimethyl-1,3-dihydro-2H-isoindol-2-yl)benzoyl]-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4215683
• LogD (pH = 7.4): 2.4195893
• Log P: 4.401504
• 摩尔折射率: 116.7428 cm^3
• 极化性: 44.076965 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.7
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4