(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-{[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 821774
• 分子式: C26H40ClN3O2
• 平均质量: 462.0677
• 单一同位素质量: 461.28090522
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCCC1=C(CCCC1(C)C)C)Cc1ccc(Cl)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C26H40ClN3O2/c1-19-6-5-12-26(2,3)23(19)11-13-28-22-16-24(25(31)29-14-15-32-4)30(18-22)17-20-7-9-21(27)10-8-20/h7-10,22,24,28H,5-6,11-18H2,1-4H3,(H,29,31)/t22-,24-/m0/s1
• InChIKey: YQSNESRHSBHTPT-UPVQGACJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-{[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-{[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-(4-chlorobenzyl)-N-(2-methoxyethyl)-4-{[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.619919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.83570576
• LogD (pH = 7.4): 1.5547234
• Log P: 4.0679293
• 摩尔折射率: 132.8675 cm^3
• 极化性: 52.274113 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 6.07
• LOG S: -4.25
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9