2-{1-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}propan-2-amine

• ChemBase编号: 645500
• 分子式: C21H35N5
• 平均质量: 357.5361
• 单一同位素质量: 357.28924615
• SMILES: c1(nnn(c1)CC1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)C(N)(C)C
• Canonical SMILES: CC1(C)[C@H]2CC=C([C@@H]1C2)CN1CCC(CC1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C21H35N5/c1-20(2)17-6-5-16(18(20)11-17)13-25-9-7-15(8-10-25)12-26-14-19(23-24-26)21(3,4)22/h5,14-15,17-18H,6-13,22H2,1-4H3/t17-,18-/m0/s1
• InChIKey: QANRTWDVDTZVLR-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}propan-2-amine
• IUPAC传统名: 2-{1-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)methyl]-1,2,3-triazol-4-yl}propan-2-amine
• 别名: (1-{1-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)methyl]-1H-1,2,3-triazol-4-yl}-1-methylethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4369051
• LogD (pH = 7.4): -0.6529602
• Log P: 2.7558746
• 摩尔折射率: 118.9816 cm^3
• 极化性: 41.79999 Å^3
• 极化表面积: 59.97 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.19
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 5