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

• ChemBase编号: 319607
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCC(c2n(c(nn2)CN2CCCC2)CC)CC1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)[C@@H]1[C@@H]2[C@H]1CNC2)CN1CCCC1
• InChI: InChI=1S/C20H32N6O/c1-2-26-17(13-24-7-3-4-8-24)22-23-19(26)14-5-9-25(10-6-14)20(27)18-15-11-21-12-16(15)18/h14-16,18,21H,2-13H2,1H3/t15-,16+,18+
• InChIKey: FOFRIVQHKXVVSW-VQFNDLOPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-{4-[4-ethyl-5-(pyrrolidin-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-(pyrrolidin-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-(pyrrolidin-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): -5.575903
• LogD (pH = 7.4): -4.016693
• Log P: -0.787586
• 摩尔折射率: 107.0938 cm^3
• 极化性: 40.68068 Å^3
• 极化表面积: 66.29 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: 0.35
• LOG S: -3.52
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5