7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 382258
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C1(=O)N(CC2(O1)CN(Cc1c(c(c(cn1)C)OC)C)CCC2)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H25N3O3/c1-12-8-18-14(13(2)15(12)22-4)9-20-7-5-6-17(11-20)10-19(3)16(21)23-17/h8H,5-7,9-11H2,1-4H3
• InChIKey: KQPGGARMWMCYQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -1.88
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.26471043
• LogD (pH = 7.4): 1.4684525
• Log P: 1.7302519
• 摩尔折射率: 87.5129 cm^3
• 极化性: 34.03332 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4