N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 356055
• 分子式: C20H29N7O2
• 平均质量: 399.48996
• 单一同位素质量: 399.2382732
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCC1CN(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCC1CCN(C1)c1ccccc1C
• InChI: InChI=1S/C20H29N7O2/c1-16-4-2-3-5-18(16)26-7-6-17(13-26)12-21-20(28)15-27-19(22-23-24-27)14-25-8-10-29-11-9-25/h2-5,17H,6-15H2,1H3,(H,21,28)
• InChIKey: PSSGKQWAPZOHPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-2-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.296358
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.29640162
• LogD (pH = 7.4): 0.5286206
• Log P: 0.5324278
• 摩尔折射率: 124.3913 cm^3
• 极化性: 41.986984 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.53
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 7