3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(S)-carbamoyl(phenyl)methyl]propanamide

• ChemBase编号: 647965
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N12[C@@H]([C@H](CCC(=O)N[C@H](C(=O)N)c3ccccc3)CCC1)CCCC2
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C(=O)N)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H29N3O2/c21-20(25)19(16-7-2-1-3-8-16)22-18(24)12-11-15-9-6-14-23-13-5-4-10-17(15)23/h1-3,7-8,15,17,19H,4-6,9-14H2,(H2,21,25)(H,22,24)/t15-,17+,19-/m0/s1
• InChIKey: DIHFKHUAJUGURQ-WDYCEAGBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(S)-carbamoyl(phenyl)methyl]propanamide
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(S)-carbamoyl(phenyl)methyl]propanamide
• 别名: N-[(1S)-2-amino-2-oxo-1-phenylethyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.597607
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4990517
• LogD (pH = 7.4): -0.29180905
• Log P: 1.9087408
• 摩尔折射率: 98.2649 cm^3
• 极化性: 38.590973 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.79
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6