2-amino-1-[4-({4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-ylmethyl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 501097
• 分子式: C21H34N6O
• 平均质量: 386.53426
• 单一同位素质量: 386.27940974
• SMILES: n1nc(cn1CC1CCN(C(=O)CN)CC1)CN1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: NCC(=O)N1CCC(CC1)Cn1nnc(c1)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C21H34N6O/c22-10-21(28)25-3-1-15(2-4-25)12-27-14-19(23-24-27)13-26-11-18-6-16-5-17(7-18)9-20(26)8-16/h14-18,20H,1-13,22H2/t16-,17+,18+,20-
• InChIKey: OVAFCKPJVFLKMG-NXWIVVFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[4-({4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-ylmethyl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-amino-1-[4-({4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-ylmethyl]-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]ethanone
• 别名: 2-[4-({4-[(1R*,3S*,6r,*8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-ylmethyl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.190997
• LogD (pH = 7.4): -0.7630449
• Log P: 0.63429284
• 摩尔折射率: 120.2881 cm^3
• 极化性: 42.51658 Å^3
• 极化表面积: 80.28 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: 0.72
• LOG S: -2.63
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5