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

• ChemBase编号: 566417
• 分子式: C17H31N7O2
• 平均质量: 365.47374
• 单一同位素质量: 365.25392327
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(CC1CN(CC1)C(C)C)C
• Canonical SMILES: O=C(N(CC1CCN(C1)C(C)C)C)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H31N7O2/c1-14(2)23-5-4-15(11-23)10-21(3)17(25)13-24-16(18-19-20-24)12-22-6-8-26-9-7-22/h14-15H,4-13H2,1-3H3
• InChIKey: RMWWWGRQYPFDAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -4.2884912
• LogD (pH = 7.4): -3.032268
• Log P: -0.8750548
• 摩尔折射率: 112.9157 cm^3
• 极化性: 38.391357 Å^3
• 极化表面积: 79.62 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: 0
• Log P: 0.46
• LOG S: 1.7
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6