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

• ChemBase编号: 487789
• 分子式: C17H32N4O4
• 平均质量: 356.46038
• 单一同位素质量: 356.24235552
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@@H](NC)C)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)[C@@H](NC)C)C
• InChI: InChI=1S/C17H32N4O4/c1-14(18-2)15(22)20-7-5-17(6-8-20)13-21(16(23)25-17)10-9-19(3)11-12-24-4/h14,18H,5-13H2,1-4H3/t14-/m0/s1
• InChIKey: BLPKJNVMVBJISA-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[(2S)-2-(methylamino)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[(2S)-2-(methylamino)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(N-methyl-L-alanyl)-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: 1
• LogD (pH = 5.5): -6.4850945
• LogD (pH = 7.4): -3.2132251
• Log P: -0.908817
• 摩尔折射率: 95.2166 cm^3
• 极化性: 37.481 Å^3
• 极化表面积: 74.35 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: 6
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.38
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8