(3R,4S)-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-propylpyrrolidin-3-amine

• ChemBase编号: 493880
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)c2cc3c(cc2C)OCCO3)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1cc2OCCOc2cc1C
• InChI: InChI=1S/C17H24N2O3/c1-3-4-12-9-19(10-14(12)18)17(20)13-8-16-15(7-11(13)2)21-5-6-22-16/h7-8,12,14H,3-6,9-10,18H2,1-2H3/t12-,14-/m0/s1
• InChIKey: SFSNWWRLILNBSB-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1624604
• LogD (pH = 7.4): -0.1644437
• Log P: 1.8174711
• 摩尔折射率: 85.0632 cm^3
• 极化性: 32.92573 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.64
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 3