methyl (2S,4R)-4-(dimethylamino)-1-(3-methoxypyridine-2-carbonyl)pyrrolidine-2-carboxylate

• ChemBase编号: 852139
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: N1(C(=O)c2ncccc2OC)[C@@H](C[C@H](C1)N(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1ncccc1OC)N(C)C
• InChI: InChI=1S/C15H21N3O4/c1-17(2)10-8-11(15(20)22-4)18(9-10)14(19)13-12(21-3)6-5-7-16-13/h5-7,10-11H,8-9H2,1-4H3/t10-,11+/m1/s1
• InChIKey: IOBDGBJXWWBTGO-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-(3-methoxypyridine-2-carbonyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-(3-methoxypyridine-2-carbonyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-[(3-methoxypyridin-2-yl)carbonyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5035343
• LogD (pH = 7.4): -0.73026204
• Log P: 0.08442491
• 摩尔折射率: 80.0488 cm^3
• 极化性: 31.141064 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: 0.63
• LOG S: -1.98
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5