N-[(3S)-1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 469598
• 分子式: C16H29N3O
• 平均质量: 279.42096
• 单一同位素质量: 279.23106256
• SMILES: N1(C[C@H]2[C@@H]3N(CCC2)CCCC3)C[C@@H](NC(=O)C)CC1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C16H29N3O/c1-13(20)17-15-7-10-18(12-15)11-14-5-4-9-19-8-3-2-6-16(14)19/h14-16H,2-12H2,1H3,(H,17,20)/t14-,15-,16+/m0/s1
• InChIKey: FXFBVSQNYRPCCA-HRCADAONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S)-1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S)-1-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.12785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.7604346
• LogD (pH = 7.4): -2.024445
• Log P: 0.5993309
• 摩尔折射率: 81.9308 cm^3
• 极化性: 32.27435 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.96
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3