8-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 329556
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@H]1[C@@H]3N(CCC1)CCCC3)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H31N3O3/c1-2-20-14-19(25-18(20)24)8-12-22(13-9-19)17(23)15-6-5-11-21-10-4-3-7-16(15)21/h15-16H,2-14H2,1H3/t15-,16-/m1/s1
• InChIKey: QLAWGXBMHODYBT-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(1R,9aR)-octahydro-2H-quinolizin-1-ylcarbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2396657
• LogD (pH = 7.4): -0.6376402
• Log P: 0.95177364
• 摩尔折射率: 95.6589 cm^3
• 极化性: 37.46472 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 2.33
• LOG S: -3.74
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2