1,9-dimethyl-4-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 420708
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C12(N(CCN(C1)Cc1cc(c3oc(cc3)C)ccc1)C)CCN(C(=O)CC2)C
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C23H31N3O2/c1-18-7-8-21(28-18)20-6-4-5-19(15-20)16-26-14-13-25(3)23(17-26)10-9-22(27)24(2)12-11-23/h4-8,15H,9-14,16-17H2,1-3H3
• InChIKey: VNMYZUSRRRHNHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[3-(5-methyl-2-furyl)benzyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0160395
• LogD (pH = 7.4): 0.5835571
• Log P: 2.1848328
• 摩尔折射率: 112.9384 cm^3
• 极化性: 44.833347 Å^3
• 极化表面积: 39.93 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: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.38
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 3