(2S,4R)-N-methyl-4-[(naphthalen-1-ylmethyl)amino]-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 841701
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1c2c(ccc1)cccc2)C(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1cccc2c1cccc2
• InChI: InChI=1S/C20H27N3O/c1-14(2)23-13-17(11-19(23)20(24)21-3)22-12-16-9-6-8-15-7-4-5-10-18(15)16/h4-10,14,17,19,22H,11-13H2,1-3H3,(H,21,24)/t17-,19+/m1/s1
• InChIKey: YTLGELDKBLFFKE-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-4-[(naphthalen-1-ylmethyl)amino]-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-isopropyl-N-methyl-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide
• 别名: (4R)-1-isopropyl-N-methyl-4-[(1-naphthylmethyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.911016
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1336421
• LogD (pH = 7.4): 0.24352121
• Log P: 2.3679738
• 摩尔折射率: 98.0581 cm^3
• 极化性: 39.85127 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 3.0
• LOG S: -1.84
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4