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

• ChemBase编号: 623421
• 分子式: C19H33N3O
• 平均质量: 319.48482
• 单一同位素质量: 319.26236269
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC2C3CC4CC2CC(C3)C4)C1)C(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(C)C)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C19H33N3O/c1-11(2)22-10-16(9-17(22)19(23)20-3)21-18-14-5-12-4-13(7-14)8-15(18)6-12/h11-18,21H,4-10H2,1-3H3,(H,20,23)/t12?,13?,14?,15?,16-,17+,18?/m1/s1
• InChIKey: OMOQOUSGRHULBX-LXWWYSJOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9288025
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5907222
• LogD (pH = 7.4): -1.0714388
• Log P: 1.8298265
• 摩尔折射率: 92.4455 cm^3
• 极化性: 37.072514 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -1.4
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3