(2S,4S)-4-amino-N-ethyl-1-(4-methoxy-2-methylbenzoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 569852
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C(=O)c2c(cc(cc2)OC)C)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(cc1C)OC)N
• InChI: InChI=1S/C16H23N3O3/c1-4-18-15(20)14-8-11(17)9-19(14)16(21)13-6-5-12(22-3)7-10(13)2/h5-7,11,14H,4,8-9,17H2,1-3H3,(H,18,20)/t11-,14-/m0/s1
• InChIKey: VBIDOAUQUPMXFO-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-(4-methoxy-2-methylbenzoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-(4-methoxy-2-methylbenzoyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-ethyl-1-(4-methoxy-2-methylbenzoyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.085234
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6979535
• LogD (pH = 7.4): -1.4958905
• Log P: 0.24168743
• 摩尔折射率: 84.248 cm^3
• 极化性: 32.35561 Å^3
• 极化表面积: 84.66 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: 2
• Log P: -0.23
• LOG S: -2.54
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4