7-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 723617
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C1(=O)N(CC2(O1)CN(C1CCN(c3c(c(ccc3)C)C)CC1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C21H31N3O2/c1-16-6-4-7-19(17(16)2)23-12-8-18(9-13-23)24-11-5-10-21(15-24)14-22(3)20(25)26-21/h4,6-7,18H,5,8-15H2,1-3H3
• InChIKey: HULWWHSDXFSATG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[1-(2,3-dimethylphenyl)-4-piperidinyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.09608241
• LogD (pH = 7.4): 1.4009421
• Log P: 3.217577
• 摩尔折射率: 105.0658 cm^3
• 极化性: 40.17801 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.66
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2