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

• ChemBase编号: 659126
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCC(c2n(c(nn2)Cn2cncc2)CC)CC1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)[C@@H]1[C@@H]2[C@H]1CNC2)Cn1cncc1
• InChI: InChI=1S/C19H27N7O/c1-2-26-16(11-24-8-5-20-12-24)22-23-18(26)13-3-6-25(7-4-13)19(27)17-14-9-21-10-15(14)17/h5,8,12-15,17,21H,2-4,6-7,9-11H2,1H3/t14-,15+,17+
• InChIKey: JFAKLBZXUICWNB-QLPKVWCKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-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-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r)-6-({4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-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): -5.0699677
• LogD (pH = 7.4): -4.437261
• Log P: -1.305101
• 摩尔折射率: 103.4742 cm^3
• 极化性: 38.866074 Å^3
• 极化表面积: 80.87 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: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.67
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5