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

• ChemBase编号: 698039
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCCC1=C(CCCC1(C)C)C)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C24H37N3O/c1-18-9-8-13-24(2,3)21(18)12-14-26-20-15-22(23(28)25-4)27(17-20)16-19-10-6-5-7-11-19/h5-7,10-11,20,22,26H,8-9,12-17H2,1-4H3,(H,25,28)/t20-,22+/m1/s1
• InChIKey: VYDCIIPQKMBMPD-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.499697
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.15389022
• LogD (pH = 7.4): 0.99502563
• Log P: 3.5108602
• 摩尔折射率: 117.0192 cm^3
• 极化性: 46.07611 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 5.07
• LOG S: -3.07
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7