6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 529138
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: N1(c2ncc(C(=O)N(Cc3nc4c(cc3)cccc4)C)cc2)C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: CN(C(=O)c1ccc(nc1)N1C[C@@H]2CC[C@H](C1)N2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H25N5O/c1-27(13-18-8-6-16-4-2-3-5-21(16)26-18)23(29)17-7-11-22(24-12-17)28-14-19-9-10-20(15-28)25-19/h2-8,11-12,19-20,25H,9-10,13-15H2,1H3/t19-,20+
• InChIKey: DBUCHVDVGAZWHD-BGYRXZFFSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 6-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-yl]-N-methyl-N-(quinolin-2-ylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49950138
• LogD (pH = 7.4): 0.39876512
• Log P: 2.7090702
• 摩尔折射率: 113.1635 cm^3
• 极化性: 44.425705 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.1
• LOG S: -2.96
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4