(1S,4S)-2-(2-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethyl)-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 795511
• 分子式: C17H29N5S
• 平均质量: 335.51066
• 单一同位素质量: 335.21436695
• SMILES: n1(c(nnc1SCCN1[C@@H]2C[C@@H](C1)CC2)CC1CCNCC1)C
• Canonical SMILES: Cn1c(SCCN2C[C@@H]3C[C@@H]2CC3)nnc1CC1CCNCC1
• InChI: InChI=1S/C17H29N5S/c1-21-16(11-13-4-6-18-7-5-13)19-20-17(21)23-9-8-22-12-14-2-3-15(22)10-14/h13-15,18H,2-12H2,1H3/t14-,15-/m0/s1
• InChIKey: RXIDEBUADFZZQE-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethyl)-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-(2-{[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl}ethyl)-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-(2-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]thio}ethyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.868908
• LogD (pH = 7.4): -2.7143188
• Log P: 1.4062437
• 摩尔折射率: 98.5798 cm^3
• 极化性: 37.66429 Å^3
• 极化表面积: 45.98 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: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.53
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6