2-methyl-9-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 332382
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C)CC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H29N3O4/c1-21-15-20(3-2-18(21)24)4-6-23(7-5-20)19(25)16-12-17(27-14-16)13-22-8-10-26-11-9-22/h12,14H,2-11,13,15H2,1H3
• InChIKey: XPNIBKXHOIREJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[5-(morpholin-4-ylmethyl)-3-furoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3910932
• LogD (pH = 7.4): -0.0672557
• Log P: -0.061075456
• 摩尔折射率: 102.1 cm^3
• 极化性: 38.937386 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: -0.61
• LOG S: -2.73
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 3