1-amino-N-({1-[2-methyl-2-(piperidin-1-yl)propyl]pyrrolidin-3-yl}methyl)cyclobutane-1-carboxamide

• ChemBase编号: 549322
• 分子式: C19H36N4O
• 平均质量: 336.51534
• 单一同位素质量: 336.28891179
• SMILES: N1(CC(N2CCCCC2)(C)C)CC(CNC(=O)C2(N)CCC2)CC1
• Canonical SMILES: O=C(C1(N)CCC1)NCC1CCN(C1)CC(N1CCCCC1)(C)C
• InChI: InChI=1S/C19H36N4O/c1-18(2,23-10-4-3-5-11-23)15-22-12-7-16(14-22)13-21-17(24)19(20)8-6-9-19/h16H,3-15,20H2,1-2H3,(H,21,24)
• InChIKey: BOIOYYOUKRYUTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-({1-[2-methyl-2-(piperidin-1-yl)propyl]pyrrolidin-3-yl}methyl)cyclobutane-1-carboxamide
• IUPAC传统名: 1-amino-N-({1-[2-methyl-2-(piperidin-1-yl)propyl]pyrrolidin-3-yl}methyl)cyclobutane-1-carboxamide
• 别名: 1-amino-N-{[1-(2-methyl-2-piperidin-1-ylpropyl)pyrrolidin-3-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.831361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.0415883
• LogD (pH = 7.4): -2.8991644
• Log P: 1.0580956
• 摩尔折射率: 99.3617 cm^3
• 极化性: 39.330006 Å^3
• 极化表面积: 61.6 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: 1.16
• LOG S: -2.65
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6