3-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 411245
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCCN3C)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C20H28N4O3/c1-23-10-4-9-21-19(26)20(23)7-11-24(12-8-20)18(25)15-13-14-5-3-6-16(14)22-17(15)27-2/h13H,3-12H2,1-2H3,(H,21,26)
• InChIKey: SIRRNOBGNSFTJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.504585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.759886
• LogD (pH = 7.4): -0.057662837
• Log P: 0.4100584
• 摩尔折射率: 103.1978 cm^3
• 极化性: 39.149994 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.62
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2