(2S,4S)-4-[(adamantan-2-yl)amino]-1-[(2,3-dimethoxyphenyl)methyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 572707
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC2C3CC4CC2CC(C3)C4)C1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1OC)OC)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C26H39N3O3/c1-4-27-26(30)22-13-21(28-24-19-9-16-8-17(11-19)12-20(24)10-16)15-29(22)14-18-6-5-7-23(31-2)25(18)32-3/h5-7,16-17,19-22,24,28H,4,8-15H2,1-3H3,(H,27,30)/t16?,17?,19?,20?,21-,22-,24?/m0/s1
• InChIKey: ARYOMYOWNBEUBG-CEFNLRGQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[(adamantan-2-yl)amino]-1-[(2,3-dimethoxyphenyl)methyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(adamantan-2-ylamino)-1-[(2,3-dimethoxyphenyl)methyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-(2-adamantylamino)-1-(2,3-dimethoxybenzyl)-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.42962
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43287647
• LogD (pH = 7.4): -0.07596605
• Log P: 2.822382
• 摩尔折射率: 125.5657 cm^3
• 极化性: 49.8568 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.66
• LOG S: -3.02
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5