(2S,4S)-4-amino-N,N-diethyl-1-[(5-methylnaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 489091
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)Cc1c2c(c(ccc2)C)ccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2C)N)CC
• InChI: InChI=1S/C21H29N3O/c1-4-23(5-2)21(25)20-12-17(22)14-24(20)13-16-9-7-10-18-15(3)8-6-11-19(16)18/h6-11,17,20H,4-5,12-14,22H2,1-3H3/t17-,20-/m0/s1
• InChIKey: TUJHJEMIJVOLSJ-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[(5-methylnaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[(5-methylnaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-[(5-methyl-1-naphthyl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0852576
• LogD (pH = 7.4): 0.61810684
• Log P: 2.6127238
• 摩尔折射率: 103.5512 cm^3
• 极化性: 41.616447 Å^3
• 极化表面积: 49.57 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: 3.69
• LOG S: -4.83
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5