3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(2-methoxypyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 409283
• 分子式: C20H30N4O5
• 平均质量: 406.476
• 单一同位素质量: 406.22162008
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(nccc1)OC)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cccnc1OC)C
• InChI: InChI=1S/C20H30N4O5/c1-22(13-14-27-2)11-12-24-15-20(29-19(24)26)6-9-23(10-7-20)18(25)16-5-4-8-21-17(16)28-3/h4-5,8H,6-7,9-15H2,1-3H3
• InChIKey: OHIHDBQWKWXRLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(2-methoxypyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(2-methoxypyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[(2-methoxypyridin-3-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.470639
• LogD (pH = 7.4): -0.69868195
• Log P: 0.08725646
• 摩尔折射率: 107.8787 cm^3
• 极化性: 41.46377 Å^3
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.2
• LOG S: -3.3
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 8