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

• ChemBase编号: 842615
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1([C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2)C(=O)CCc1nc([nH]n1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C22H29N5O/c1-15-23-21(25-24-15)8-9-22(28)27-13-16-6-7-19(27)14-26(12-16)20-10-17-4-2-3-5-18(17)11-20/h2-5,16,19-20H,6-14H2,1H3,(H,23,24,25)/t16-,19+/m0/s1
• InChIKey: ZRBMPEYLQMEWCU-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-1,2,4-triazol-3-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-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 8.922766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1079584
• LogD (pH = 7.4): 0.3796229
• Log P: 1.5895576
• 摩尔折射率: 110.7124 cm^3
• 极化性: 41.94247 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 2.31
• LOG S: -3.94
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4