(2S,4S)-4-amino-N-(3-methoxypropyl)-1-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 632034
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N(Cc1ccc(cc1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)[C@@H]1C[C@@H](CN1C)N)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H29N3O2/c1-14-5-7-15(8-6-14)12-21(9-4-10-23-3)18(22)17-11-16(19)13-20(17)2/h5-8,16-17H,4,9-13,19H2,1-3H3/t16-,17-/m0/s1
• InChIKey: STYWTVIAWBZOLQ-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-(3-methoxypropyl)-1-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-(3-methoxypropyl)-1-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-(3-methoxypropyl)-1-methyl-N-(4-methylbenzyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.315909
• LogD (pH = 7.4): -1.0262808
• Log P: 0.92261535
• 摩尔折射率: 93.5127 cm^3
• 极化性: 36.573483 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.35
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 7