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

• ChemBase编号: 548621
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC2C3CC4CC2CC(C3)C4)C1)Cc1ccncc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccncc1)NC1C2CC3CC1CC(C2)C3)C
• InChI: InChI=1S/C24H36N4O/c1-15(2)26-24(29)22-12-21(14-28(22)13-16-3-5-25-6-4-16)27-23-19-8-17-7-18(10-19)11-20(23)9-17/h3-6,15,17-23,27H,7-14H2,1-2H3,(H,26,29)/t17?,18?,19?,20?,21-,22+,23?/m1/s1
• InChIKey: NPSLFLFUCLXCSY-XHFZOIRSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.391104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.95724934
• LogD (pH = 7.4): -0.56227356
• Log P: 2.3366272
• 摩尔折射率: 114.9012 cm^3
• 极化性: 45.7691 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -2.5
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5