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

• ChemBase编号: 650956
• 分子式: C19H33N3O4
• 平均质量: 367.48302
• 单一同位素质量: 367.24710655
• SMILES: C1(C(C1)(C)C)C(=O)N1CCC2(OC(=O)N(C2)CCN(CCOC)C)CC1
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)C1CC1(C)C)C
• InChI: InChI=1S/C19H33N3O4/c1-18(2)13-15(18)16(23)21-7-5-19(6-8-21)14-22(17(24)26-19)10-9-20(3)11-12-25-4/h15H,5-14H2,1-4H3
• InChIKey: MKUMGCCFBOKDNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,2-dimethylcyclopropanecarbonyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2,2-dimethylcyclopropanecarbonyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2,2-dimethylcyclopropyl)carbonyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-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): -2.1770017
• LogD (pH = 7.4): -0.40510696
• Log P: 0.38083062
• 摩尔折射率: 99.0113 cm^3
• 极化性: 38.901493 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.48
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7