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

• ChemBase编号: 624220
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: C12(C(C1)C(=O)NCCc1nc3c(n1C)cccc3)CCN(Cc1oc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(o1)CN1CCC2(CC1)CC2C(=O)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H30N4O2/c1-17-7-8-18(30-17)16-28-13-10-24(11-14-28)15-19(24)23(29)25-12-9-22-26-20-5-3-4-6-21(20)27(22)2/h3-8,19H,9-16H2,1-2H3,(H,25,29)
• InChIKey: QLGUUMMOBRBBTR-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-[(5-methylfuran-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-6-[(5-methylfuran-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-6-[(5-methyl-2-furyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.40793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6639777
• LogD (pH = 7.4): 1.2694757
• Log P: 2.3322215
• 摩尔折射率: 116.9098 cm^3
• 极化性: 46.164864 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -4.59
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6