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

• ChemBase编号: 555255
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: N1(C(=O)CCCn2ncnc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCCn1ncnc1)C
• InChI: InChI=1S/C18H29N5O/c1-15(2)7-9-21-10-16-5-6-17(21)12-22(11-16)18(24)4-3-8-23-14-19-13-20-23/h7,13-14,16-17H,3-6,8-12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: LKLBFSACWBFRKY-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: (1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-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): -1.7520632
• LogD (pH = 7.4): -0.0034993775
• Log P: 1.1371049
• 摩尔折射率: 108.2798 cm^3
• 极化性: 36.755394 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.7
• LOG S: -3.07
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6