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

• ChemBase编号: 413239
• 分子式: C24H42N4O
• 平均质量: 402.61648
• 单一同位素质量: 402.33586198
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC2C3CC4CC2CC(C3)C4)C1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C24H42N4O/c1-3-6-27-7-4-21(5-8-27)28-15-20(14-22(28)24(29)25-2)26-23-18-10-16-9-17(12-18)13-19(23)11-16/h16-23,26H,3-15H2,1-2H3,(H,25,29)/t16?,17?,18?,19?,20-,22+,23?/m1/s1
• InChIKey: OAEVGSHUYUWHEB-MUBRYUIBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.842442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.6747365
• LogD (pH = 7.4): -3.0899553
• Log P: 1.96258
• 摩尔折射率: 118.0018 cm^3
• 极化性: 47.083824 Å^3
• 极化表面积: 47.61 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: 2.86
• LOG S: -1.7
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4