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

• ChemBase编号: 598819
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c1(n(nnn1)CCC(=O)N1C(c2occc2)CCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCC1c1ccco1)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H24N6O3/c24-17(22-6-1-3-14(22)15-4-2-10-26-15)5-7-23-16(18-19-20-23)13-21-8-11-25-12-9-21/h2,4,10,14H,1,3,5-9,11-13H2
• InChIKey: QPAFNVSIFUVRFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-yl)pyrrolidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one
• IUPAC传统名: 1-[2-(furan-2-yl)pyrrolidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propan-1-one
• 别名: 4-[(1-{3-[2-(2-furyl)pyrrolidin-1-yl]-3-oxopropyl}-1H-tetrazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.29717845
• LogD (pH = 7.4): -0.24622552
• Log P: -0.24553567
• 摩尔折射率: 107.0931 cm^3
• 极化性: 36.002735 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.18
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 6