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

• ChemBase编号: 741499
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1nn(c(n1)C)CCC(=O)N1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)CCn1nnnc1C
• InChI: InChI=1S/C21H28N6O/c1-15-22-23-24-27(15)9-8-21(28)26-13-16-6-7-19(26)14-25(12-16)20-10-17-4-2-3-5-18(17)11-20/h2-5,16,19-20H,6-14H2,1H3/t16-,19+/m0/s1
• InChIKey: ICMGMEQQPJLANP-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[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): -1.9768411
• LogD (pH = 7.4): -0.5735054
• Log P: 1.3611777
• 摩尔折射率: 120.5938 cm^3
• 极化性: 41.08725 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: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.61
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4