3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]propanamide

• ChemBase编号: 376087
• 分子式: C15H26N6O
• 平均质量: 306.40654
• 单一同位素质量: 306.21680948
• SMILES: n1c([nH]nc1CNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)N
• Canonical SMILES: O=C(NCc1n[nH]c(n1)N)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C15H26N6O/c16-15-18-13(19-20-15)10-17-14(22)7-6-11-4-3-9-21-8-2-1-5-12(11)21/h11-12H,1-10H2,(H,17,22)(H3,16,18,19,20)/t11-,12+/m0/s1
• InChIKey: WYSABKCBFCQLMV-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]propanamide
• 别名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 8.344056
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5282543
• LogD (pH = 7.4): -1.2040159
• Log P: -0.3449305
• 摩尔折射率: 87.1587 cm^3
• 极化性: 32.623634 Å^3
• 极化表面积: 99.93 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: 3
• Log P: 0.3
• LOG S: -3.0
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 5