4-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 693618
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)c2cc3c(nc2)CCC3)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1cnc2c(c1)CCC2
• InChI: InChI=1S/C19H26N4O2/c1-22-9-10-23(13-19(22)6-5-17(24)20-8-7-19)18(25)15-11-14-3-2-4-16(14)21-12-15/h11-12H,2-10,13H2,1H3,(H,20,24)
• InChIKey: ICJOVOXOAKYETA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2068388
• LogD (pH = 7.4): -0.45574751
• Log P: 0.07464818
• 摩尔折射率: 95.9945 cm^3
• 极化性: 36.60989 Å^3
• 极化表面积: 65.54 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: 1
• Log P: -0.39
• LOG S: -2.67
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 1