N-cyclopropyl-2-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-4-carboxamide

• ChemBase编号: 533476
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(C(=O)NC3CC3)ccn1)CCC2)C1CC1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCCC2(C1)CCC(=O)N(C2)C1CC1)NC1CC1
• InChI: InChI=1S/C21H28N4O2/c26-19-6-9-21(14-25(19)17-4-5-17)8-1-11-24(13-21)18-12-15(7-10-22-18)20(27)23-16-2-3-16/h7,10,12,16-17H,1-6,8-9,11,13-14H2,(H,23,27)
• InChIKey: RNYYQHBXCASYCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-(8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.412325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4440382
• LogD (pH = 7.4): 1.5031587
• Log P: 1.503971
• 摩尔折射率: 104.0488 cm^3
• 极化性: 39.333878 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.34
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4