1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 635628
• 分子式: C22H31N7O2
• 平均质量: 425.52724
• 单一同位素质量: 425.25392327
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C1Cc2c(C1)cccc2)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C22H31N7O2/c30-22(17-29-21(23-24-25-29)16-26-10-12-31-13-11-26)28-7-3-6-27(8-9-28)20-14-18-4-1-2-5-19(18)15-20/h1-2,4-5,20H,3,6-17H2
• InChIKey: LFJSNENZNVFQTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.6785445
• LogD (pH = 7.4): -0.9316007
• Log P: 0.2870365
• 摩尔折射率: 131.4419 cm^3
• 极化性: 45.238495 Å^3
• 极化表面积: 79.62 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: 8
• 质子供体: 0
• Log P: 0.81
• LOG S: 0.2
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5