4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]butan-1-one

• ChemBase编号: 589385
• 分子式: C22H36N6O
• 平均质量: 400.56084
• 单一同位素质量: 400.2950598
• SMILES: c1(n(nnn1)CCCC(=O)N1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C22H36N6O/c1-16-4-7-26(8-5-16)15-21-23-24-25-28(21)6-2-3-22(29)27-14-19-10-17-9-18(11-19)13-20(27)12-17/h16-20H,2-15H2,1H3/t17-,18+,19+,20-
• InChIKey: RYKLHBDHIATUBC-JVSBHGNQSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]butan-1-one
• IUPAC传统名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]butan-1-one
• 别名: (1R*,3s,6r,8S*)-4-(4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanoyl)-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.51384836
• LogD (pH = 7.4): 1.8247176
• Log P: 1.9497497
• 摩尔折射率: 126.2987 cm^3
• 极化性: 43.89054 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.51
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6