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

• ChemBase编号: 553125
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCC(c2n(c(nn2)CN2CCCC2)C)CC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H30N6O/c1-23-16(12-24-6-2-3-7-24)21-22-18(23)13-4-8-25(9-5-13)19(26)17-14-10-20-11-15(14)17/h13-15,17,20H,2-12H2,1H3/t14-,15+,17+
• InChIKey: QXFYQZNKTHQFLL-QLPKVWCKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-{4-[4-methyl-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-methyl-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-methyl-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): -5.9141564
• LogD (pH = 7.4): -4.3677135
• Log P: -1.1443939
• 摩尔折射率: 102.3452 cm^3
• 极化性: 38.842224 Å^3
• 极化表面积: 66.29 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: -0.18
• LOG S: -2.97
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4