(2R)-N-[(4-methoxyphenyl)methyl]-2-methyl-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 329808
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N(C(=O)[C@@]1(NCCC1)C)(Cc1ccc(cc1)OC)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)[C@@]1(C)CCCN1)Cc1ccncc1
• InChI: InChI=1S/C20H25N3O2/c1-20(10-3-11-22-20)19(24)23(15-17-8-12-21-13-9-17)14-16-4-6-18(25-2)7-5-16/h4-9,12-13,22H,3,10-11,14-15H2,1-2H3/t20-/m1/s1
• InChIKey: FWZGNPDXDWUUOG-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[(4-methoxyphenyl)methyl]-2-methyl-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-N-[(4-methoxyphenyl)methyl]-2-methyl-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: N-(4-methoxybenzyl)-2-methyl-N-(pyridin-4-ylmethyl)-D-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2742283
• LogD (pH = 7.4): -0.39972794
• Log P: 2.0496366
• 摩尔折射率: 97.9247 cm^3
• 极化性: 38.274837 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.7
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6