(2S,4S)-4-amino-N-ethyl-1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 667007
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)CC1=Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC1=Cc2c(OC1)c(OC)ccc2)N
• InChI: InChI=1S/C18H25N3O3/c1-3-20-18(22)15-8-14(19)10-21(15)9-12-7-13-5-4-6-16(23-2)17(13)24-11-12/h4-7,14-15H,3,8-11,19H2,1-2H3,(H,20,22)/t14-,15-/m0/s1
• InChIKey: IXULHSPWSDOFFL-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-ethyl-1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.167458
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7298696
• LogD (pH = 7.4): -1.6335406
• Log P: 0.30508196
• 摩尔折射率: 93.4549 cm^3
• 极化性: 36.41684 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.65
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5