(2S,4R)-4-[(adamantan-2-yl)amino]-1-(2,2-diphenylethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 397310
• 分子式: C32H43N3O
• 平均质量: 485.70332
• 单一同位素质量: 485.34061301
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC2C3CC4CC2CC(C3)C4)C1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1CC(c1ccccc1)c1ccccc1)NC1C2CC3CC1CC(C2)C3)C
• InChI: InChI=1S/C32H43N3O/c1-21(2)33-32(36)30-18-28(34-31-26-14-22-13-23(16-26)17-27(31)15-22)19-35(30)20-29(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-12,21-23,26-31,34H,13-20H2,1-2H3,(H,33,36)/t22?,23?,26?,27?,28-,30+,31?/m1/s1
• InChIKey: FNXJTAGLQMLLFH-KUVCJWPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(adamantan-2-yl)amino]-1-(2,2-diphenylethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(adamantan-2-ylamino)-1-(2,2-diphenylethyl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(2-adamantylamino)-1-(2,2-diphenylethyl)-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.686761
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.492211
• LogD (pH = 7.4): 2.4251928
• Log P: 5.3417377
• 摩尔折射率: 146.3797 cm^3
• 极化性: 58.075703 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.1
• LOG S: -3.73
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7