1-{3-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]phenyl}-5-methyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 413849
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1(nnnc1C)c1cc(C(=O)N2C[C@H]3[C@@H](C2)NCCC3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C16H20N6O/c1-11-18-19-20-22(11)14-6-2-4-12(8-14)16(23)21-9-13-5-3-7-17-15(13)10-21/h2,4,6,8,13,15,17H,3,5,7,9-10H2,1H3/t13-,15+/m0/s1
• InChIKey: MVOXHDCZQMOGLK-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]phenyl}-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-{3-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridine-6-carbonyl]phenyl}-5-methyl-1,2,3,4-tetrazole
• 别名: (4aS*,7aS*)-6-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]octahydro-1H-pyrrolo[3,4-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7192614
• LogD (pH = 7.4): -1.6953301
• Log P: 0.4658851
• 摩尔折射率: 88.8822 cm^3
• 极化性: 33.2198 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.69
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2