(2S,4S)-4-amino-1-(naphthalene-1-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 833974
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)c2c3c(ccc2)cccc3)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C19H23N3O2/c1-12(2)21-18(23)17-10-14(20)11-22(17)19(24)16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17H,10-11,20H2,1-2H3,(H,21,23)/t14-,17-/m0/s1
• InChIKey: CODWQAKMPPCNCR-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(naphthalene-1-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-isopropyl-1-(1-naphthoyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.482108
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6476518
• LogD (pH = 7.4): -0.44558886
• Log P: 1.2919891
• 摩尔折射率: 93.6126 cm^3
• 极化性: 37.41593 Å^3
• 极化表面积: 75.43 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: 1.64
• LOG S: -2.97
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3