1,9-dimethyl-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 741642
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)C)c2n(nc1)CCCC2
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C19H29N5O2/c1-21-10-8-19(7-6-17(21)25)14-23(12-11-22(19)2)18(26)15-13-20-24-9-4-3-5-16(15)24/h13H,3-12,14H2,1-2H3
• InChIKey: INPJNSIDIDSFNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3172286
• LogD (pH = 7.4): -0.64795345
• Log P: -0.24462527
• 摩尔折射率: 112.0372 cm^3
• 极化性: 38.014343 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.25
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 1