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

• ChemBase编号: 578939
• 分子式: C20H35N3O5
• 平均质量: 397.509
• 单一同位素质量: 397.25767124
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1(OCCCC1)C)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)C1(C)CCCCO1)C
• InChI: InChI=1S/C20H35N3O5/c1-19(6-4-5-14-27-19)17(24)22-9-7-20(8-10-22)16-23(18(25)28-20)12-11-21(2)13-15-26-3/h4-16H2,1-3H3
• InChIKey: IJDOHUPDKZVUKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2228966
• LogD (pH = 7.4): -0.45100263
• Log P: 0.33493495
• 摩尔折射率: 105.6424 cm^3
• 极化性: 41.457577 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.48
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 7