2-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 418108
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C18H25N5O2/c1-22-10-7-20-17(25)18(22)5-8-23(9-6-18)16-13(15(19)24)11-12-3-2-4-14(12)21-16/h11H,2-10H2,1H3,(H2,19,24)(H,20,25)
• InChIKey: FBBKJGFVGWSYFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-(1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undec-9-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.546172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5515574
• LogD (pH = 7.4): 0.06535562
• Log P: 0.16846167
• 摩尔折射率: 96.5044 cm^3
• 极化性: 35.924698 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.85
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 2