7-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 374910
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C1(=O)N(CC2(O1)CN(Cc1c(c(=O)c(c[nH]1)C)C)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C16H23N3O3/c1-11-7-17-13(12(2)14(11)20)8-19-6-4-5-16(10-19)9-18(3)15(21)22-16/h7H,4-6,8-10H2,1-3H3,(H,17,20)
• InChIKey: PTWPRNADVIADFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.837879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8357718
• LogD (pH = 7.4): 0.7344478
• Log P: 1.0114002
• 摩尔折射率: 84.4659 cm^3
• 极化性: 32.186607 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.26
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2