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

• ChemBase编号: 488226
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: n1nn(c(n1)C)CCC(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)CCn1nnnc1C
• InChI: InChI=1S/C16H26N6O/c1-12-17-18-19-22(12)7-6-16(23)21-10-14-4-5-15(11-21)20(9-14)8-13-2-3-13/h13-15H,2-11H2,1H3/t14-,15-/m1/s1
• InChIKey: KXVCJKKIUTXSAE-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-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-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): -3.2757168
• LogD (pH = 7.4): -1.8108579
• Log P: 0.028965002
• 摩尔折射率: 100.1884 cm^3
• 极化性: 33.51335 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 0.55
• LOG S: -1.99
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5