1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase编号: 780323
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)[C@H]2N(CSC2)C)CC1
• Canonical SMILES: CN1CSC[C@H]1C(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C17H27N5OS/c1-20-12-24-11-14(20)17(23)21-9-6-13(7-10-21)16-19-18-15-5-3-2-4-8-22(15)16/h13-14H,2-12H2,1H3/t14-/m0/s1
• InChIKey: STRWJYIJSICAAJ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-(1-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}-4-piperidinyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35361436
• LogD (pH = 7.4): 0.56006634
• Log P: 0.5634462
• 摩尔折射率: 98.577 cm^3
• 极化性: 37.356316 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.55
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2