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

• ChemBase编号: 570788
• 分子式: C22H41N3O
• 平均质量: 363.58044
• 单一同位素质量: 363.32496295
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCCC1=C(CCCC1(C)C)C)C(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(C)C)NCCC1=C(C)CCCC1(C)C)C
• InChI: InChI=1S/C22H41N3O/c1-15(2)24-21(26)20-13-18(14-25(20)16(3)4)23-12-10-19-17(5)9-8-11-22(19,6)7/h15-16,18,20,23H,8-14H2,1-7H3,(H,24,26)/t18-,20+/m1/s1
• InChIKey: MJIAUHKNVKLXQB-QUCCMNQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.407994
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.19938654
• LogD (pH = 7.4): 0.812051
• Log P: 3.3331532
• 摩尔折射率: 110.7414 cm^3
• 极化性: 43.835693 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: 5.0
• LOG S: -3.15
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5