(1R,5R)-6-(cyclopropylmethyl)-3-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 536931
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3C)cc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nnnc1C)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H28N6O/c1-15-22-23-24-27(15)13-17-4-7-19(8-5-17)21(28)26-12-18-6-9-20(14-26)25(11-18)10-16-2-3-16/h4-5,7-8,16,18,20H,2-3,6,9-14H2,1H3/t18-,20-/m1/s1
• InChIKey: KXEDLZVYRNRTDR-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}-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): -1.5351791
• LogD (pH = 7.4): 0.027845731
• Log P: 1.696025
• 摩尔折射率: 121.2732 cm^3
• 极化性: 40.943405 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: 0.74
• LOG S: -2.61
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5