3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{1-oxaspiro[4.5]decan-3-yl}propanamide

• ChemBase编号: 708619
• 分子式: C18H30N6O3
• 平均质量: 378.4692
• 单一同位素质量: 378.23793885
• SMILES: c1(n(nnn1)CCC(=O)NC1CC2(OC1)CCCCC2)CN1CCOCC1
• Canonical SMILES: O=C(NC1COC2(C1)CCCCC2)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H30N6O3/c25-17(19-15-12-18(27-14-15)5-2-1-3-6-18)4-7-24-16(20-21-22-24)13-23-8-10-26-11-9-23/h15H,1-14H2,(H,19,25)
• InChIKey: KWKHXTHNURIXJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{1-oxaspiro[4.5]decan-3-yl}propanamide
• IUPAC传统名: 3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-{1-oxaspiro[4.5]decan-3-yl}propanamide
• 别名: 3-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]-N-1-oxaspiro[4.5]dec-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.287135
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.14687322
• LogD (pH = 7.4): -0.09592029
• Log P: -0.09523043
• 摩尔折射率: 112.4956 cm^3
• 极化性: 38.70362 Å^3
• 极化表面积: 94.4 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: 7
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.23
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6