1-{3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 783031
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C19H29N3O4/c1-16-5-4-6-18(24)22(16)10-7-17(23)21-11-12-26-15-19(25,14-21)13-20-8-2-3-9-20/h4-6,25H,2-3,7-15H2,1H3
• InChIKey: AYOHHINJXKVCLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 1-{3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-oxopropyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.2645855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.945804
• LogD (pH = 7.4): -2.3961906
• Log P: -0.70260847
• 摩尔折射率: 101.6474 cm^3
• 极化性: 38.339096 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.11
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5