3-[2-(dimethylamino)ethyl]-8-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 432975
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: c12n(nnn1)ccc(C(=O)N1CCC3(OC(=O)N(C3)CCN(C)C)CC1)c2
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccn2c(c1)nnn2)C
• InChI: InChI=1S/C17H23N7O3/c1-21(2)9-10-23-12-17(27-16(23)26)4-7-22(8-5-17)15(25)13-3-6-24-14(11-13)18-19-20-24/h3,6,11H,4-5,7-10,12H2,1-2H3
• InChIKey: BALYZOBEOJMKIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-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): -3.107055
• LogD (pH = 7.4): -1.3512229
• Log P: -0.25519508
• 摩尔折射率: 110.3082 cm^3
• 极化性: 36.707855 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.07
• LOG S: -2.32
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4