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

• ChemBase编号: 331021
• 分子式: C18H31N7O2
• 平均质量: 377.48444
• 单一同位素质量: 377.25392327
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C18H31N7O2/c26-17(14-25-16(20-21-22-25)13-23-7-3-4-8-23)19-15-18(5-1-2-6-18)24-9-11-27-12-10-24/h1-15H2,(H,19,26)
• InChIKey: QJTQGRAXBCZSPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.201173
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.7999895
• LogD (pH = 7.4): -0.48220196
• Log P: -0.2535962
• 摩尔折射率: 115.1452 cm^3
• 极化性: 39.50718 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: 8
• 质子供体: 1
• Log P: 0.96
• LOG S: -0.41
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 7