7-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 484137
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)NCc2occc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)NCc1ccco1
• InChI: InChI=1S/C18H25N3O3/c22-16-18(6-2-8-20(16)12-14-4-5-14)7-9-21(13-18)17(23)19-11-15-3-1-10-24-15/h1,3,10,14H,2,4-9,11-13H2,(H,19,23)
• InChIKey: ISDAPSXHWZJZBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: 7-(cyclopropylmethyl)-N-(2-furylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.683105
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.82439905
• LogD (pH = 7.4): 0.82440037
• Log P: 0.8244004
• 摩尔折射率: 89.3911 cm^3
• 极化性: 34.377415 Å^3
• 极化表面积: 65.79 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: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.79
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4