N-cyclopropyl-2-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-4-carboxamide

• ChemBase编号: 413729
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CCC2(C(CNCC2)CO)CC1
• Canonical SMILES: OCC1CNCCC21CCN(CC2)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C19H28N4O2/c24-13-15-12-20-8-4-19(15)5-9-23(10-6-19)17-11-14(3-7-21-17)18(25)22-16-1-2-16/h3,7,11,15-16,20,24H,1-2,4-6,8-10,12-13H2,(H,22,25)
• InChIKey: FFVVEOWTSQVTLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undec-3-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.371677
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.012638
• LogD (pH = 7.4): -2.2260442
• Log P: 0.26529473
• 摩尔折射率: 98.5269 cm^3
• 极化性: 37.309692 Å^3
• 极化表面积: 77.49 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: 4
• 质子供体: 3
• Log P: -2.11
• LOG S: -1.22
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 4