N-methyl-5-({1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)furan-2-carboxamide

• ChemBase编号: 719171
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(Cc1oc(C(=O)NC)cc1)CC2
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-23-21(26)20-9-8-19(27-20)16-25-12-10-22(11-13-25)14-18(15-24(22)2)17-6-4-3-5-7-17/h3-9,18H,10-16H2,1-2H3,(H,23,26)
• InChIKey: PZBAOGVVOYIWDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-5-({1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)furan-2-carboxamide
• 别名: N-methyl-5-[(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.807131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4685712
• LogD (pH = 7.4): -0.98573583
• Log P: 1.8243558
• 摩尔折射率: 108.2925 cm^3
• 极化性: 41.39822 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.63
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 4