8-(2-methoxypyridine-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 861222
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(nccc1)OC)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cccnc1OC)C
• InChI: InChI=1S/C19H27N3O4/c1-4-6-14(2)22-13-19(26-18(22)24)8-11-21(12-9-19)17(23)15-7-5-10-20-16(15)25-3/h5,7,10,14H,4,6,8-9,11-13H2,1-3H3
• InChIKey: GBHGMTPVUBVOTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methoxypyridine-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-methoxypyridine-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2-methoxypyridin-3-yl)carbonyl]-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8559976
• LogD (pH = 7.4): 1.8560607
• Log P: 1.8560615
• 摩尔折射率: 97.1085 cm^3
• 极化性: 37.375755 Å^3
• 极化表面积: 71.97 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: 0
• Log P: 2.41
• LOG S: -3.89
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5