(3aR,7aS)-2-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 745376
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C17H25N5O/c23-17(21-10-14-5-1-2-6-15(14)11-21)16-12-22(20-19-16)9-13-4-3-7-18-8-13/h1-2,12-15,18H,3-11H2/t13?,14-,15+
• InChIKey: GQPHZASNZZDYDX-GOOCMWNKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-[1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-{[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 摩尔折射率: 101.6944 cm^3
• 极化性: 33.912643 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1818154
• LogD (pH = 7.4): -1.7110097
• Log P: 1.0492214

Provided by Chembridge

• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.98