(1R,5S,6S)-6-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 776438
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCC(c2n(c(nn2)Cn2cncc2)C)CC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H25N7O/c1-23-15(10-24-7-4-19-11-24)21-22-17(23)12-2-5-25(6-3-12)18(26)16-13-8-20-9-14(13)16/h4,7,11-14,16,20H,2-3,5-6,8-10H2,1H3/t13-,14+,16+
• InChIKey: GAPDHBKRJWICAO-FOLVSLTJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-6-{4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r)-6-({4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)-3-azabicyclo[3.1.0]hexane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.426787
• LogD (pH = 7.4): -4.7940693
• Log P: -1.661909
• 摩尔折射率: 98.7256 cm^3
• 极化性: 37.030907 Å^3
• 极化表面积: 80.87 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: 5
• 质子供体: 1
• Log P: -1.15
• LOG S: -2.12
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4