1-[3-(diethylamino)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one

• ChemBase编号: 569801
• 分子式: C18H33N7O2
• 平均质量: 379.50032
• 单一同位素质量: 379.26957333
• SMILES: c1(n(nnn1)CCCC(=O)N1CC(CC1)N(CC)CC)CN1CCOCC1
• Canonical SMILES: CCN(C1CCN(C1)C(=O)CCCn1nnnc1CN1CCOCC1)CC
• InChI: InChI=1S/C18H33N7O2/c1-3-23(4-2)16-7-9-24(14-16)18(26)6-5-8-25-17(19-20-21-25)15-22-10-12-27-13-11-22/h16H,3-15H2,1-2H3
• InChIKey: MQRNGIQBRZBOHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(diethylamino)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC传统名: 1-[3-(diethylamino)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butan-1-one
• 别名: N,N-diethyl-1-{4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanoyl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.9197607
• LogD (pH = 7.4): -2.483207
• Log P: -0.52669644
• 摩尔折射率: 117.7163 cm^3
• 极化性: 40.2263 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.38
• LOG S: 1.4
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6