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

• ChemBase编号: 716058
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: N1(C(=O)c2cnc(n3cnnc3)cc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H24N6O/c26-19(16-4-6-18(20-7-16)25-12-21-22-13-25)24-10-15-3-5-17(11-24)23(9-15)8-14-1-2-14/h4,6-7,12-15,17H,1-3,5,8-11H2/t15-,17-/m1/s1
• InChIKey: YKAJOBHMLNKJTO-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-{[6-(4H-1,2,4-triazol-4-yl)-3-pyridinyl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5397885
• LogD (pH = 7.4): -0.9344938
• Log P: 0.64851916
• 摩尔折射率: 111.0645 cm^3
• 极化性: 37.410965 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: -0.02
• LOG S: -3.06
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4