(1R,3s,6r,8S)-4-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 725207
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c2c(nc(n1)COC)n(nc2)C)N1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: COCc1nc(N2C[C@@H]3C[C@H]4C[C@H]2C[C@@H](C3)C4)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H25N5O/c1-22-17-15(8-19-22)18(21-16(20-17)10-24-2)23-9-13-4-11-3-12(5-13)7-14(23)6-11/h8,11-14H,3-7,9-10H2,1-2H3/t11-,12+,13+,14-
• InChIKey: ILENICZUOKDFRF-LVEBTZEWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC传统名: (1R,3s,6r,8S)-4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: (1R*,3s,6r,8S*)-4-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-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): 2.7007573
• LogD (pH = 7.4): 2.7007666
• Log P: 2.7007666
• 摩尔折射率: 104.7751 cm^3
• 极化性: 35.694553 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.06
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3