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

• ChemBase编号: 383255
• 分子式: C24H38ClN3O
• 平均质量: 420.03102
• 单一同位素质量: 419.27034053
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC1CCCCCCC1)Cc1c(Cl)cccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccccc1Cl)NC1CCCCCCC1)CC
• InChI: InChI=1S/C24H38ClN3O/c1-3-27(4-2)24(29)23-16-21(26-20-13-8-6-5-7-9-14-20)18-28(23)17-19-12-10-11-15-22(19)25/h10-12,15,20-21,23,26H,3-9,13-14,16-18H2,1-2H3/t21-,23+/m1/s1
• InChIKey: PIKTWEHQQLHMOO-GGAORHGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5657237
• LogD (pH = 7.4): 2.0667837
• Log P: 4.8348584
• 摩尔折射率: 121.8554 cm^3
• 极化性: 48.148 Å^3

Provided by Chembridge

• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 6.16
• LOG S: -2.84