(2S,4S)-4-amino-N,N-diethyl-1-(4-propoxybenzoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 828026
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)c1ccc(cc1)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)C(=O)N1C[C@H](C[C@H]1C(=O)N(CC)CC)N
• InChI: InChI=1S/C19H29N3O3/c1-4-11-25-16-9-7-14(8-10-16)18(23)22-13-15(20)12-17(22)19(24)21(5-2)6-3/h7-10,15,17H,4-6,11-13,20H2,1-3H3/t15-,17-/m0/s1
• InChIKey: FQBPVIWYQCUIGG-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-(4-propoxybenzoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-(4-propoxybenzoyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-(4-propoxybenzoyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.393974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7515597
• LogD (pH = 7.4): -0.5494937
• Log P: 1.1880804
• 摩尔折射率: 98.1247 cm^3
• 极化性: 37.94408 Å^3
• 极化表面积: 75.87 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: 1.21
• LOG S: -2.77
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 7