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

• ChemBase编号: 430174
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N(C(=O)[C@@H]1NCCC1)(Cc1c(OC)cccc1)Cc1ccncc1
• Canonical SMILES: COc1ccccc1CN(C(=O)[C@H]1CCCN1)Cc1ccncc1
• InChI: InChI=1S/C19H23N3O2/c1-24-18-7-3-2-5-16(18)14-22(13-15-8-11-20-12-9-15)19(23)17-6-4-10-21-17/h2-3,5,7-9,11-12,17,21H,4,6,10,13-14H2,1H3/t17-/m1/s1
• InChIKey: WLYXQXSZTMLHFS-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[(2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-N-[(2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: N-(2-methoxybenzyl)-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): -1.6996248
• LogD (pH = 7.4): -0.7421835
• Log P: 1.6168706
• 摩尔折射率: 93.2114 cm^3
• 极化性: 36.43206 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: 1.01
• LOG S: -1.14
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6