N-(furan-2-ylmethyl)-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 443144
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(C(C(=O)NCc2occc2)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1ccco1)CCN(CC2)C
• InChI: InChI=1S/C18H29N3O2/c1-3-8-21-14-18(6-9-20(2)10-7-18)12-16(21)17(22)19-13-15-5-4-11-23-15/h4-5,11,16H,3,6-10,12-14H2,1-2H3,(H,19,22)
• InChIKey: KPYWTKPNEHNYSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(2-furylmethyl)-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.506453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.8586965
• LogD (pH = 7.4): -2.1864138
• Log P: 1.3527675
• 摩尔折射率: 91.7486 cm^3
• 极化性: 35.774525 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.8
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5