1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 723969
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: N1(C(=O)CCn2ncnc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)CCn1ncnc1
• InChI: InChI=1S/C16H25N5O/c22-16(5-6-21-12-17-11-18-21)20-9-14-3-4-15(10-20)19(8-14)7-13-1-2-13/h11-15H,1-10H2/t14-,15-/m1/s1
• InChIKey: NSUOLZDOTDYOIE-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0371494
• LogD (pH = 7.4): -1.5720512
• Log P: 0.2677748
• 摩尔折射率: 96.3486 cm^3
• 极化性: 32.596 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.55
• LOG S: -1.88
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5