7-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 335599
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)C1CCN(Cc3occc3)CC1)CC2)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H25N3O4/c1-19-12-18(25-17(19)23)6-9-21(13-18)16(22)14-4-7-20(8-5-14)11-15-3-2-10-24-15/h2-3,10,14H,4-9,11-13H2,1H3
• InChIKey: ZZUNIPFYMJBJPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.415505
• LogD (pH = 7.4): -0.64172906
• Log P: 0.25368503
• 摩尔折射率: 91.3902 cm^3
• 极化性: 35.47936 Å^3
• 极化表面积: 66.23 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: 0
• Log P: 0.43
• LOG S: -2.1
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 3