5-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyrazin-2-ol

• ChemBase编号: 759537
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)c2ncc(nc2)O)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)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C18H22N4O3/c1-21(2)16-11-22(18(24)15-8-20-17(23)9-19-15)10-14(16)12-4-6-13(25-3)7-5-12/h4-9,14,16H,10-11H2,1-3H3,(H,20,23)/t14-,16+/m0/s1
• InChIKey: RDAOEGJLXQBMIV-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyrazin-2-ol
• 别名: 5-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]carbonyl}pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.720993
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9405755
• LogD (pH = 7.4): -0.19130984
• Log P: 0.7407719
• 摩尔折射率: 94.0987 cm^3
• 极化性: 35.9606 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.87
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4