1-[(4aS,8aR)-decahydroisoquinolin-2-yl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 524019
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(N1CC[C@H]2[C@H](C1)CCCC2)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H28N6O2/c24-17(22-6-5-14-3-1-2-4-15(14)11-22)13-23-16(18-19-20-23)12-21-7-9-25-10-8-21/h14-15H,1-13H2/t14-,15-/m0/s1
• InChIKey: LQMXXUKGPPIQTO-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-decahydroisoquinolin-2-yl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[(4aS,8aR)-octahydro-1H-isoquinolin-2-yl]-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: (4aS*,8aR*)-2-{[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetyl}decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.17998828
• LogD (pH = 7.4): 0.19474535
• Log P: 0.19493678
• 摩尔折射率: 106.741 cm^3
• 极化性: 36.144257 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.04
• LOG S: -0.23
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4