(1R,6S)-9-methyl-N-(3-methylcinnolin-5-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase编号: 484844
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: C(=O)(N1C[C@@H]2N([C@H](CC1)CC2)C)Nc1c2c(nnc(c2)C)ccc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Nc1cccc2c1cc(C)nn2
• InChI: InChI=1S/C18H23N5O/c1-12-10-15-16(4-3-5-17(15)21-20-12)19-18(24)23-9-8-13-6-7-14(11-23)22(13)2/h3-5,10,13-14H,6-9,11H2,1-2H3,(H,19,24)/t13-,14+/m0/s1
• InChIKey: QPYZSUGFOKEGNS-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-N-(3-methylcinnolin-5-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC传统名: (1R,6S)-9-methyl-N-(3-methylcinnolin-5-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• 别名: (1R*,6S*)-9-methyl-N-(3-methylcinnolin-5-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.528849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0648448
• LogD (pH = 7.4): -0.4116506
• Log P: 1.0664285
• 摩尔折射率: 95.5641 cm^3
• 极化性: 36.800694 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.24
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 1