N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-[3-(5-methylfuran-2-yl)butyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 559166
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: C12(C(C1)C(=O)NCCc1nc3c(n1C)cccc3)CCN(CC2)CCC(c1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC2(CC1)CC2C(=O)NCCc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C27H36N4O2/c1-19(24-9-8-20(2)33-24)11-15-31-16-12-27(13-17-31)18-21(27)26(32)28-14-10-25-29-22-6-4-5-7-23(22)30(25)3/h4-9,19,21H,10-18H2,1-3H3,(H,28,32)
• InChIKey: MYXITMYGPWTPBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-[3-(5-methylfuran-2-yl)butyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-6-[3-(5-methylfuran-2-yl)butyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-6-[3-(5-methyl-2-furyl)butyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.726335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13434626
• LogD (pH = 7.4): 1.5985047
• Log P: 3.2745168
• 摩尔折射率: 130.8914 cm^3
• 极化性: 51.621597 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -6.1
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 8