(3R,4S)-4-(3-methoxyphenyl)-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-amine

• ChemBase编号: 690429
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(c2nc(C(=O)N3CCCC3)cnc2)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H25N5O2/c1-27-15-6-4-5-14(9-15)16-12-25(13-17(16)21)19-11-22-10-18(23-19)20(26)24-7-2-3-8-24/h4-6,9-11,16-17H,2-3,7-8,12-13,21H2,1H3/t16-,17+/m1/s1
• InChIKey: LAZXBAFBQMFOOC-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(3-methoxyphenyl)-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(3-methoxyphenyl)-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(3-methoxyphenyl)-1-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0581384
• LogD (pH = 7.4): -1.1790465
• Log P: 0.9367169
• 摩尔折射率: 104.0181 cm^3
• 极化性: 39.35742 Å^3
• 极化表面积: 84.58 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.51
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4