(1S,5R)-6-propyl-3-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 351110
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C18H22N6O2/c1-2-9-24-13-8-7-12(17(24)25)10-23(11-13)18(26)15-6-4-3-5-14(15)16-19-21-22-20-16/h3-6,12-13H,2,7-11H2,1H3,(H,19,20,21,22)/t12-,13+/m0/s1
• InChIKey: SIWCWPZBDZQRGZ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-3-[2-(1H-tetrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 4.133252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.4247847E-4
• LogD (pH = 7.4): -0.41367376
• Log P: 1.1887984
• 摩尔折射率: 109.1093 cm^3
• 极化性: 36.69729 Å^3
• 极化表面积: 95.08 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: 1
• Log P: 0.08
• LOG S: -3.16
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4