(1R,5R)-6-(cyclobutylmethyl)-3-{imidazo[1,2-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 549669
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1cnc2n1cccc2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H26N4O/c25-20(18-10-21-19-6-1-2-9-24(18)19)23-13-16-7-8-17(14-23)22(12-16)11-15-4-3-5-15/h1-2,6,9-10,15-17H,3-5,7-8,11-14H2/t16-,17-/m1/s1
• InChIKey: VCVTWNRISSGMGY-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-{imidazo[1,2-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-{imidazo[1,2-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 3-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7096878
• LogD (pH = 7.4): -0.16355324
• Log P: 1.6198946
• 摩尔折射率: 99.1002 cm^3
• 极化性: 37.56324 Å^3
• 极化表面积: 40.85 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: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.74
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3