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

• ChemBase编号: 419592
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(Cc3nc([nH]c3)CCCC)C[C@H](C1)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C21H29N5O/c1-2-3-4-20-23-11-18(24-20)14-25-12-16-5-6-19(25)15-26(13-16)21(27)17-7-9-22-10-8-17/h7-11,16,19H,2-6,12-15H2,1H3,(H,23,24)/t16-,19-/m1/s1
• InChIKey: NISTXEWYMNKRSO-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(2-butyl-1H-imidazol-4-yl)methyl]-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.286493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40002352
• LogD (pH = 7.4): 1.7011935
• Log P: 1.8709844
• 摩尔折射率: 105.9592 cm^3
• 极化性: 40.757954 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.19
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6