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

• ChemBase编号: 479384
• 分子式: C22H42N4O
• 平均质量: 378.59508
• 单一同位素质量: 378.33586198
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCC1CCCCC1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCC)NCC1CCCCC1
• InChI: InChI=1S/C22H42N4O/c1-3-12-25-13-10-20(11-14-25)26-17-19(15-21(26)22(27)23-4-2)24-16-18-8-6-5-7-9-18/h18-21,24H,3-17H2,1-2H3,(H,23,27)/t19-,21-/m0/s1
• InChIKey: XVMFECBTZVDHCT-FPOVZHCZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.844025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.374292
• LogD (pH = 7.4): -2.606893
• Log P: 2.2578688
• 摩尔折射率: 113.0452 cm^3
• 极化性: 44.862057 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.38
• LOG S: -2.0
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5