(2S,4S)-4-amino-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 502136
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc2c(c1)CCCO2)N
• InChI: InChI=1S/C17H23N3O3/c1-2-19-16(21)14-9-13(18)10-20(14)17(22)12-5-6-15-11(8-12)4-3-7-23-15/h5-6,8,13-14H,2-4,7,9-10,18H2,1H3,(H,19,21)/t13-,14-/m0/s1
• InChIKey: KYVILGPRUJESCK-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.087301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7269177
• LogD (pH = 7.4): -1.5248548
• Log P: 0.21272321
• 摩尔折射率: 87.1174 cm^3
• 极化性: 33.469616 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -2.85
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3