N-cyclopropyl-2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}pyridine-4-carboxamide

• ChemBase编号: 746843
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: O=C1NCCNC21CCN(CC2)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C17H23N5O2/c23-15(21-13-1-2-13)12-3-6-18-14(11-12)22-9-4-17(5-10-22)16(24)19-7-8-20-17/h3,6,11,13,20H,1-2,4-5,7-10H2,(H,19,24)(H,21,23)
• InChIKey: XOBSTISCNMAZMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-(5-oxo-1,4,9-triazaspiro[5.5]undec-9-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.525855
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.111733
• LogD (pH = 7.4): -0.5998697
• Log P: -0.40694717
• 摩尔折射率: 90.8602 cm^3
• 极化性: 34.239483 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -3.26
• LOG S: -0.13
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 3