1-acetyl-N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]piperidine-4-carboxamide

• ChemBase编号: 747275
• 分子式: C18H32N4O3
• 平均质量: 352.47168
• 单一同位素质量: 352.2474409
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCN(C(=O)C)CC2)C1)C(C)C)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)NC(=O)C1CCN(CC1)C(=O)C)C(C)C
• InChI: InChI=1S/C18H32N4O3/c1-12(2)15-9-21(11-17(24)19-4)10-16(15)20-18(25)14-5-7-22(8-6-14)13(3)23/h12,14-16H,5-11H2,1-4H3,(H,19,24)(H,20,25)/t15-,16+/m1/s1
• InChIKey: QRYBCGMLFSDDMN-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-acetyl-N-[(3R,4S)-4-isopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]piperidine-4-carboxamide
• 别名: 1-acetyl-N-{(3R*,4S*)-4-isopropyl-1-[2-(methylamino)-2-oxoethyl]-3-pyrrolidinyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.438553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9182532
• LogD (pH = 7.4): -1.3230402
• Log P: -1.0206176
• 摩尔折射率: 96.3153 cm^3
• 极化性: 37.60365 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.15
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5