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

• ChemBase编号: 766329
• 分子式: C21H34N6
• 平均质量: 370.53486
• 单一同位素质量: 370.28449512
• SMILES: n1(c(nnc1C1CCN(C[C@@H]2[C@@H]3[C@H]2CNC3)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: N1C[C@@H]2[C@H](C1)[C@H]2CN1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C21H34N6/c1-2-8-25(7-1)14-20-23-24-21(27(20)16-3-4-16)15-5-9-26(10-6-15)13-19-17-11-22-12-18(17)19/h15-19,22H,1-14H2/t17-,18+,19+
• InChIKey: XLKPEKZIZCZFMR-BWTSREIZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-({4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-6-({4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r)-6-({4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-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): -8.120076
• LogD (pH = 7.4): -5.303324
• Log P: 0.09505733
• 摩尔折射率: 109.828 cm^3
• 极化性: 42.02785 Å^3
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.46
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 6