(2S,4S)-4-amino-1-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 466630
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1([C@H](C(=O)NCc2cc3c(cc2)CCCC3)C[C@@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCc1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C17H25N3O/c1-20-11-15(18)9-16(20)17(21)19-10-12-6-7-13-4-2-3-5-14(13)8-12/h6-8,15-16H,2-5,9-11,18H2,1H3,(H,19,21)/t15-,16-/m0/s1
• InChIKey: IJYXWDMZLYQVQZ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.664615
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5862086
• LogD (pH = 7.4): -0.32254547
• Log P: 1.6247879
• 摩尔折射率: 85.1481 cm^3
• 极化性: 33.236305 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -2.72
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3