(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 342304
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: N1(C(=O)c2cc3n(nnn3)cc2)[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)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C22H24N6O/c29-22(18-7-8-28-21(11-18)23-24-25-28)27-13-15-5-6-19(27)14-26(12-15)20-9-16-3-1-2-4-17(16)10-20/h1-4,7-8,11,15,19-20H,5-6,9-10,12-14H2/t15-,19+/m0/s1
• InChIKey: IOQKIUOQYRYEMP-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 7-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}tetrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4489552
• LogD (pH = 7.4): 1.2304273
• Log P: 2.6309206
• 摩尔折射率: 123.2415 cm^3
• 极化性: 41.566315 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.32
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2