1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butan-1-one

• ChemBase编号: 458463
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: c1(n(nnn1)CCCC(=O)N1C[C@H]2[C@@H](C1)CC=CC2)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C20H32N6O/c1-16-8-11-24(12-9-16)15-19-21-22-23-26(19)10-4-7-20(27)25-13-17-5-2-3-6-18(17)14-25/h2-3,16-18H,4-15H2,1H3/t17-,18+
• InChIKey: AASFHUIFYZIMFG-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butan-1-one
• 别名: (3aR*,7aS*)-2-(4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}butanoyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.08794058
• LogD (pH = 7.4): 1.2229278
• Log P: 1.3479598
• 摩尔折射率: 120.2501 cm^3
• 极化性: 40.69365 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.15
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6