(3S,4R)-1-(2-methoxypyridine-4-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 589083
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)c2cc(ncc2)OC)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: COc1nccc(c1)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C20H25N3O2/c1-14-5-7-15(8-6-14)17-12-23(13-18(17)22(2)3)20(24)16-9-10-21-19(11-16)25-4/h5-11,17-18H,12-13H2,1-4H3/t17-,18+/m0/s1
• InChIKey: MLMLDIRIIZUOOC-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-methoxypyridine-4-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(2-methoxypyridine-4-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(2-methoxyisonicotinoyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3262213
• LogD (pH = 7.4): 1.4171674
• Log P: 2.5837474
• 摩尔折射率: 99.6879 cm^3
• 极化性: 37.98879 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.62
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4