(2S,4R)-4-[(adamantan-2-yl)amino]-1-[(2-chlorophenyl)methyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 469407
• 分子式: C26H38ClN3O
• 平均质量: 444.05242
• 单一同位素质量: 443.27034053
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC2C3CC4CC2CC(C3)C4)C1)Cc1c(Cl)cccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccccc1Cl)NC1C2CC3CC1CC(C2)C3)CC
• InChI: InChI=1S/C26H38ClN3O/c1-3-29(4-2)26(31)24-14-22(16-30(24)15-19-7-5-6-8-23(19)27)28-25-20-10-17-9-18(12-20)13-21(25)11-17/h5-8,17-18,20-22,24-25,28H,3-4,9-16H2,1-2H3/t17?,18?,20?,21?,22-,24+,25?/m1/s1
• InChIKey: ODPOPRFNDMUXOA-SFEFBSEWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(adamantan-2-yl)amino]-1-[(2-chlorophenyl)methyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(adamantan-2-ylamino)-1-[(2-chlorophenyl)methyl]-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(2-adamantylamino)-1-(2-chlorobenzyl)-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0527568
• LogD (pH = 7.4): 1.4237002
• Log P: 4.322253
• 摩尔折射率: 127.0894 cm^3
• 极化性: 50.37151 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 5.67
• LOG S: -3.16
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5