6-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazin-2-amine

• ChemBase编号: 594558
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: N1(c2nc(N(C)C)cnc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)c1cncc(n1)N(C)C
• InChI: InChI=1S/C19H27N5O/c1-22(2)17-13-24(19-11-20-10-18(21-19)23(3)4)12-16(17)14-6-8-15(25-5)9-7-14/h6-11,16-17H,12-13H2,1-5H3/t16-,17+/m0/s1
• InChIKey: ZRJTYMJNNUHKNY-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazin-2-amine
• IUPAC传统名: 6-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazin-2-amine
• 别名: 6-[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)-1-pyrrolidinyl]-N,N-dimethyl-2-pyrazinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.81813693
• LogD (pH = 7.4): 0.7915112
• Log P: 2.3652065
• 摩尔折射率: 102.7887 cm^3
• 极化性: 38.376545 Å^3
• 极化表面积: 44.73 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: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.15
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5