N-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]-N'-(1H-pyrazol-5-yl)ethanediamide

• ChemBase编号: 224398
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: C(=O)(Nc1ccn[nH]1)C(=O)NC[C@H]1C2N(CCC1)CCCC2
• Canonical SMILES: O=C(C(=O)NC[C@@H]1CCCN2C1CCCC2)Nc1ccn[nH]1
• InChI: InChI=1S/C15H23N5O2/c21-14(15(22)18-13-6-7-17-19-13)16-10-11-4-3-9-20-8-2-1-5-12(11)20/h6-7,11-12H,1-5,8-10H2,(H,16,21)(H2,17,18,19,22)/t11-,12?/m0/s1
• InChIKey: FMOHRHZYUWIUEQ-PXYINDEMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]-N'-(1H-pyrazol-5-yl)ethanediamide
• IUPAC传统名: N-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]-N'-(2H-pyrazol-3-yl)ethanediamide

登记号

• PubChem SID: 164280308
• PubChem CID: 51052351

理论计算性质

• Acid pKa: 11.728809
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9619787
• LogD (pH = 7.4): -1.6665708
• Log P: 0.4198556
• 摩尔折射率: 84.358 cm^3
• 极化性: 31.745577 Å^3
• 极化表面积: 90.12 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