(2S,4S)-4-amino-N,N-diethyl-1-[2-(naphthalen-1-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 512993
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1cccc2c1cccc2)N)CC
• InChI: InChI=1S/C21H27N3O2/c1-3-23(4-2)21(26)19-13-17(22)14-24(19)20(25)12-16-10-7-9-15-8-5-6-11-18(15)16/h5-11,17,19H,3-4,12-14,22H2,1-2H3/t17-,19-/m0/s1
• InChIKey: PBEDQGWVDFOPHN-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(naphthalen-1-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(naphthalen-1-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-(1-naphthylacetyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.406725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5036471
• LogD (pH = 7.4): -0.30184996
• Log P: 1.4360634
• 摩尔折射率: 102.8905 cm^3
• 极化性: 41.322395 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.41
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5