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

• ChemBase编号: 495764
• 分子式: C20H37N3O
• 平均质量: 335.52728
• 单一同位素质量: 335.29366282
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCCC1=C(CCCC1(C)C)C)C(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C20H37N3O/c1-14(2)23-13-16(12-18(23)19(24)21-6)22-11-9-17-15(3)8-7-10-20(17,4)5/h14,16,18,22H,7-13H2,1-6H3,(H,21,24)/t16-,18+/m1/s1
• InChIKey: HPFUGQRLVCXBSX-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-1-(propan-2-yl)-4-{[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-isopropyl-N-methyl-4-{[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-1-isopropyl-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: 15.539419
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9882431
• LogD (pH = 7.4): 0.038102135
• Log P: 2.55977
• 摩尔折射率: 101.574 cm^3
• 极化性: 40.145344 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.16
• LOG S: -2.2
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5