9-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 464323
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(C(=O)N2CCC3(CCC2)CCNCC3)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C20H29N3O2/c1-25-18-16(14-15-4-2-5-17(15)22-18)19(24)23-12-3-6-20(9-13-23)7-10-21-11-8-20/h14,21H,2-13H2,1H3
• InChIKey: DYQRVYVPFAQGSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 9-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3,9-diazaspiro[5.6]dodecane
• 别名: 9-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1174673
• LogD (pH = 7.4): -0.643786
• Log P: 2.1140103
• 摩尔折射率: 99.0039 cm^3
• 极化性: 37.91316 Å^3
• 极化表面积: 54.46 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: 2.54
• LOG S: -3.87
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2