(2S,4R)-4-(cyclooctylamino)-1-[(2,3-dimethoxyphenyl)methyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 591478
• 分子式: C24H39N3O3
• 平均质量: 417.58476
• 单一同位素质量: 417.29914212
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC1CCCCCCC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1OC)OC)NC1CCCCCCC1
• InChI: InChI=1S/C24H39N3O3/c1-4-25-24(28)21-15-20(26-19-12-8-6-5-7-9-13-19)17-27(21)16-18-11-10-14-22(29-2)23(18)30-3/h10-11,14,19-21,26H,4-9,12-13,15-17H2,1-3H3,(H,25,28)/t20-,21+/m1/s1
• InChIKey: UIEJCONMKGMGET-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.508869
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08144521
• LogD (pH = 7.4): 0.5671535
• Log P: 3.3349874
• 摩尔折射率: 120.3317 cm^3
• 极化性: 47.631767 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: 4.15
• LOG S: -2.6
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5