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

• ChemBase编号: 745388
• 分子式: C25H44N4O
• 平均质量: 416.64306
• 单一同位素质量: 416.35151205
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC2C3CC4CC2CC(C3)C4)C1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCC)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C25H44N4O/c1-3-7-28-8-5-22(6-9-28)29-16-21(15-23(29)25(30)26-4-2)27-24-19-11-17-10-18(13-19)14-20(24)12-17/h17-24,27H,3-16H2,1-2H3,(H,26,30)/t17?,18?,19?,20?,21-,23-,24?/m0/s1
• InChIKey: RVEAMXHRJHPMGQ-ZARLHBKBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7584305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3184643
• LogD (pH = 7.4): -2.733143
• Log P: 2.319388
• 摩尔折射率: 122.7504 cm^3
• 极化性: 48.927784 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.39
• LOG S: -2.32
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4