N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 324072
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(C(=O)NC2CCN(C(=O)c3occc3)CC2)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NC1CCN(CC1)C(=O)c1ccco1)CCNCC2
• InChI: InChI=1S/C20H30N4O3/c1-23-14-20(6-8-21-9-7-20)13-16(23)18(25)22-15-4-10-24(11-5-15)19(26)17-3-2-12-27-17/h2-3,12,15-16,21H,4-11,13-14H2,1H3,(H,22,25)
• InChIKey: CUNHAYZSWZVQHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[1-(2-furoyl)-4-piperidinyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.014218
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.456577
• LogD (pH = 7.4): -4.208191
• Log P: -0.52620906
• 摩尔折射率: 102.9615 cm^3
• 极化性: 39.754642 Å^3
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.98
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 3