7-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 614386
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1(=O)N(CC2(O1)CN(C1CCN(c3c(c(ccc3)C)C)CC1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C20H29N3O2/c1-15-5-4-6-18(16(15)2)22-10-7-17(8-11-22)23-12-9-20(14-23)13-21(3)19(24)25-20/h4-6,17H,7-14H2,1-3H3
• InChIKey: PHIRRUKSVXPPSB-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[4.4]nonan-2-one
• IUPAC传统名: 7-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[1-(2,3-dimethylphenyl)-4-piperidinyl]-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): -0.6167047
• LogD (pH = 7.4): 0.87520784
• Log P: 2.7002141
• 摩尔折射率: 100.4212 cm^3
• 极化性: 38.336357 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: 2.96
• LOG S: -3.22
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2