4-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine

• ChemBase编号: 499039
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: N1(C(=O)c2cc(ncc2)N)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Nc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H24N6O/c1-12-16(22-11-21-12)10-23-7-13-2-3-15(9-23)24(8-13)18(25)14-4-5-20-17(19)6-14/h4-6,11,13,15H,2-3,7-10H2,1H3,(H2,19,20)(H,21,22)/t13-,15+/m0/s1
• InChIKey: XPVCSGUUQWLKSZ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• IUPAC传统名: 4-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• 别名: 4-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2865608
• LogD (pH = 7.4): -0.480077
• Log P: -0.10632249
• 摩尔折射率: 97.6947 cm^3
• 极化性: 36.385857 Å^3
• 极化表面积: 91.14 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: 2
• Log P: -0.35
• LOG S: -2.69
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 3