3-ethyl-8-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 726362
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CC)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C19H25N3O4/c1-3-21-12-19(26-18(21)24)7-9-22(10-8-19)17(23)14-11-13-5-4-6-15(13)20-16(14)25-2/h11H,3-10,12H2,1-2H3
• InChIKey: HCJTUBRVHMWOOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-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): 1.3534646
• LogD (pH = 7.4): 1.3539902
• Log P: 1.3539969
• 摩尔折射率: 96.0221 cm^3
• 极化性: 36.510014 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.63
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 3