(2S,4R)-4-(cycloheptylamino)-N-(propan-2-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 751444
• 分子式: C23H44N4O
• 平均质量: 392.62166
• 单一同位素质量: 392.35151205
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC1CCCCCC1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC(C)C)NC1CCCCCC1
• InChI: InChI=1S/C23H44N4O/c1-4-13-26-14-11-21(12-15-26)27-17-20(16-22(27)23(28)24-18(2)3)25-19-9-7-5-6-8-10-19/h18-22,25H,4-17H2,1-3H3,(H,24,28)/t20-,22+/m1/s1
• InChIKey: IHOQLTFSMPKAJR-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(cycloheptylamino)-N-(propan-2-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(cycloheptylamino)-N-isopropyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(cycloheptylamino)-N-isopropyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.841654
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8315713
• LogD (pH = 7.4): -2.1179154
• Log P: 2.8039997
• 摩尔折射率: 117.3342 cm^3
• 极化性: 46.706516 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: 3.63
• LOG S: -2.15
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4