8-(2,1,3-benzoxadiazol-4-ylmethyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 377117
• 分子式: C20H29N5O4
• 平均质量: 403.47536
• 单一同位素质量: 403.22195443
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c3c(non3)ccc1)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)Cc1cccc2c1non2)C
• InChI: InChI=1S/C20H29N5O4/c1-23(12-13-27-2)10-11-25-15-20(28-19(25)26)6-8-24(9-7-20)14-16-4-3-5-17-18(16)22-29-21-17/h3-5H,6-15H2,1-2H3
• InChIKey: ATQYSHOWKBVKKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,1,3-benzoxadiazol-4-ylmethyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2,1,3-benzoxadiazol-4-ylmethyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2,1,3-benzoxadiazol-4-ylmethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.465688
• LogD (pH = 7.4): -0.9262633
• Log P: 0.86156964
• 摩尔折射率: 109.0066 cm^3
• 极化性: 42.95434 Å^3
• 极化表面积: 84.17 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: 8
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.82
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 8