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

• ChemBase编号: 542309
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1(=O)OC2(CN(C3CCN(c4c(c(ccc4)C)C)CC3)CCC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C20H29N3O2/c1-15-5-3-6-18(16(15)2)22-11-7-17(8-12-22)23-10-4-9-20(14-23)13-21-19(24)25-20/h3,5-6,17H,4,7-14H2,1-2H3,(H,21,24)
• InChIKey: ZPKMFFVFCKNKAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.240267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31067732
• LogD (pH = 7.4): 1.1983345
• Log P: 2.9939008
• 摩尔折射率: 100.1691 cm^3
• 极化性: 38.336357 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.41
• LOG S: -3.61
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2