8-(1H-1,3-benzodiazole-5-carbonyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 658269
• 分子式: C21H29N5O4
• 平均质量: 415.48606
• 单一同位素质量: 415.22195443
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc3nc[nH]c3cc1)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C21H29N5O4/c1-24(11-12-29-2)9-10-26-14-21(30-20(26)28)5-7-25(8-6-21)19(27)16-3-4-17-18(13-16)23-15-22-17/h3-4,13,15H,5-12,14H2,1-2H3,(H,22,23)
• InChIKey: VEWXJURCJDTCGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-1,3-benzodiazole-5-carbonyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1H-1,3-benzodiazole-5-carbonyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(1H-benzimidazol-5-ylcarbonyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 11.749078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4984183
• LogD (pH = 7.4): -0.6329312
• Log P: 0.15440081
• 摩尔折射率: 112.1694 cm^3
• 极化性: 44.097668 Å^3
• 极化表面积: 91.0 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: 1
• Log P: -0.83
• LOG S: -2.83
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 7