(1R,3S)-3-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}cyclopentan-1-amine

• ChemBase编号: 634482
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n12c(nnc1CCN(C(=O)[C@@H]1C[C@H](N)CC1)CC2)Cc1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N1CCc2n(CC1)c(nn2)Cc1ccccc1
• InChI: InChI=1S/C19H25N5O/c20-16-7-6-15(13-16)19(25)23-9-8-17-21-22-18(24(17)11-10-23)12-14-4-2-1-3-5-14/h1-5,15-16H,6-13,20H2/t15-,16+/m0/s1
• InChIKey: QRXVFLPWSNFTBI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}cyclopentan-1-amine
• IUPAC传统名: (1R,3S)-3-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}cyclopentan-1-amine
• 别名: (1R*,3S*)-3-[(3-benzyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]cyclopentanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4671438
• LogD (pH = 7.4): -2.0625541
• Log P: 0.55768335
• 摩尔折射率: 98.0878 cm^3
• 极化性: 37.309418 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.12
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3