2-(methylamino)-N-{1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl}pyridine-4-carboxamide

• ChemBase编号: 316297
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: C12(C(C3CN(C1)CCN(C2)C3)NC(=O)c1cc(ncc1)NC)c1ccccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)NC1C2CN3CC1(CN(C2)CC3)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-23-19-11-16(7-8-24-19)21(28)25-20-17-12-26-9-10-27(13-17)15-22(20,14-26)18-5-3-2-4-6-18/h2-8,11,17,20H,9-10,12-15H2,1H3,(H,23,24)(H,25,28)
• InChIKey: ZXEXOSQNXRJXTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}pyridine-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}pyridine-4-carboxamide
• 别名: 2-(methylamino)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.1~3,8~]undec-9-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.41845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9149867
• LogD (pH = 7.4): -0.059191216
• Log P: 1.1081623
• 摩尔折射率: 111.9444 cm^3
• 极化性: 42.27933 Å^3
• 极化表面积: 60.5 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: 2
• Log P: 1.55
• LOG S: -3.28
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4