1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butan-1-one

• ChemBase编号: 366703
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: c1(n(nnn1)CCCC(=O)N1CC(CC1)COC)CN1CCC(CC1)C
• Canonical SMILES: COCC1CCN(C1)C(=O)CCCn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C18H32N6O2/c1-15-5-9-22(10-6-15)13-17-19-20-21-24(17)8-3-4-18(25)23-11-7-16(12-23)14-26-2/h15-16H,3-14H2,1-2H3
• InChIKey: DRWIFROZCFJFQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butan-1-one
• IUPAC传统名: 1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butan-1-one
• 别名: 1-[(1-{4-[3-(methoxymethyl)-1-pyrrolidinyl]-4-oxobutyl}-1H-tetrazol-5-yl)methyl]-4-methylpiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2683984
• LogD (pH = 7.4): 0.0424698
• Log P: 0.16750182
• 摩尔折射率: 113.8432 cm^3
• 极化性: 38.69698 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.16
• LOG S: -1.34
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7