(2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

• ChemBase编号: 226549
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: O=C([C@@H](N1Cc2c(C1=O)cccc2)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H29N3O2/c1-15(24-14-17-7-2-3-9-18(17)21(24)26)20(25)22-13-16-8-6-12-23-11-5-4-10-19(16)23/h2-3,7,9,15-16,19H,4-6,8,10-14H2,1H3,(H,22,25)/t15-,16-,19+/m0/s1
• InChIKey: IYBJACMENGZDPN-TXPKVOOTSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
• IUPAC传统名: (2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(1-oxo-3H-isoindol-2-yl)propanamide

登记号

• PubChem SID: 164282459
• PubChem CID: 71753712

理论计算性质

• Acid pKa: 15.037136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4481831
• LogD (pH = 7.4): -0.12859903
• Log P: 1.9250433
• 摩尔折射率: 102.7643 cm^3
• 极化性: 39.48526 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds