2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 555777
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N2CC3(C(=O)NCCC3)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C18H23N3O3/c1-24-15-13(10-12-4-2-5-14(12)20-15)16(22)21-9-7-18(11-21)6-3-8-19-17(18)23/h10H,2-9,11H2,1H3,(H,19,23)
• InChIKey: SKNHDINUSSHQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.755578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0996546
• LogD (pH = 7.4): 1.1001797
• Log P: 1.1001866
• 摩尔折射率: 89.7232 cm^3
• 极化性: 33.95163 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 0.36
• LOG S: -1.91
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 2