(1S,5R)-3-(3-phenylpropyl)-6-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 406633
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H31N5O/c29-23(22-25-24-21-10-4-5-14-27(21)22)28-16-19-11-12-20(28)17-26(15-19)13-6-9-18-7-2-1-3-8-18/h1-3,7-8,19-20H,4-6,9-17H2/t19-,20+/m0/s1
• InChIKey: GYXAOTOMIPSSCB-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-phenylpropyl)-6-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(3-phenylpropyl)-6-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 3-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.59570414
• LogD (pH = 7.4): 1.0945446
• Log P: 2.4630826
• 摩尔折射率: 116.2518 cm^3
• 极化性: 43.590008 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.16
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5