(2S,4S)-4-[(adamantan-2-yl)amino]-N-(2-methoxyethyl)-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 837371
• 分子式: C21H37N3O2
• 平均质量: 363.53738
• 单一同位素质量: 363.28857744
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](NC2C3CC4CC2CC(C3)C4)C1)C(C)C
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C21H37N3O2/c1-13(2)24-12-18(11-19(24)21(25)22-4-5-26-3)23-20-16-7-14-6-15(9-16)10-17(20)8-14/h13-20,23H,4-12H2,1-3H3,(H,22,25)/t14?,15?,16?,17?,18-,19-,20?/m0/s1
• InChIKey: VLMXAWFOHAMDJP-LYSNUAOQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[(adamantan-2-yl)amino]-N-(2-methoxyethyl)-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(adamantan-2-ylamino)-1-isopropyl-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-(2-adamantylamino)-1-isopropyl-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.659797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5916909
• LogD (pH = 7.4): -1.1175021
• Log P: 1.782851
• 摩尔折射率: 103.489 cm^3
• 极化性: 41.44505 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -1.74
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5