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

• ChemBase编号: 409593
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C18H22N6O/c25-17-14-8-9-16(23(17)10-13-6-7-13)12-22(11-14)18-19-20-21-24(18)15-4-2-1-3-5-15/h1-5,13-14,16H,6-12H2/t14-,16+/m0/s1
• InChIKey: VYPRPBYBFNSVOV-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3412104
• LogD (pH = 7.4): 2.341211
• Log P: 2.341211
• 摩尔折射率: 96.3815 cm^3
• 极化性: 36.07716 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.0
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4