(2S,4S)-4-(cycloheptylamino)-1-(naphthalen-2-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 527619
• 分子式: C26H37N3O
• 平均质量: 407.59148
• 单一同位素质量: 407.29366282
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)NC1CCCCCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1Cc1ccc2c(c1)cccc2)NC1CCCCCC1)C
• InChI: InChI=1S/C26H37N3O/c1-19(2)27-26(30)25-16-24(28-23-11-5-3-4-6-12-23)18-29(25)17-20-13-14-21-9-7-8-10-22(21)15-20/h7-10,13-15,19,23-25,28H,3-6,11-12,16-18H2,1-2H3,(H,27,30)/t24-,25-/m0/s1
• InChIKey: LECXXKZKIKWNSF-DQEYMECFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.841532
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1943967
• LogD (pH = 7.4): 1.8409196
• Log P: 4.611813
• 摩尔折射率: 123.6733 cm^3
• 极化性: 50.18924 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.42
• LOG S: -4.22
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5