methyl 5-cyano-6-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-methylpyridine-3-carboxylate

• ChemBase编号: 652552
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(c2nc(c(cc2C#N)C(=O)OC)C)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)c1nc(C)c(cc1C#N)C(=O)OC
• InChI: InChI=1S/C18H26N4O2/c1-6-7-13-10-22(11-16(13)21(3)4)17-14(9-19)8-15(12(2)20-17)18(23)24-5/h8,13,16H,6-7,10-11H2,1-5H3/t13-,16-/m1/s1
• InChIKey: UNSPFPGBWNWXKV-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyano-6-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-methylpyridine-3-carboxylate
• IUPAC传统名: methyl 5-cyano-6-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-methylpyridine-3-carboxylate
• 别名: methyl 5-cyano-6-[(3S*,4R*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]-2-methylnicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5181757
• LogD (pH = 7.4): 0.9502771
• Log P: 2.7843254
• 摩尔折射率: 95.1857 cm^3
• 极化性: 35.96492 Å^3
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.58
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 6