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

• ChemBase编号: 403967
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)CCn2ncnc2)[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)CCn1cncn1
• InChI: InChI=1S/C21H27N5O/c27-21(7-8-25-15-22-14-23-25)26-12-16-5-6-19(26)13-24(11-16)20-9-17-3-1-2-4-18(17)10-20/h1-4,14-16,19-20H,5-13H2/t16-,19+/m0/s1
• InChIKey: DHVPLOFXDBNQJC-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-(1H-1,2,4-triazol-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-(1,2,4-triazol-1-yl)propan-1-one
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7382737
• LogD (pH = 7.4): -0.33469868
• Log P: 1.5999874
• 摩尔折射率: 116.754 cm^3
• 极化性: 40.180927 Å^3
• 极化表面积: 54.26 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: 1.92
• LOG S: -3.5
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4