2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-ylmethyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 738698
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN1C[C@H]2[C@H]([C@H]3O[C@@H]2CC3)C1
• Canonical SMILES: O=c1[nH]c(CN2C[C@@H]3[C@H](C2)[C@@H]2O[C@H]3CC2)nc2c1scc2
• InChI: InChI=1S/C15H17N3O2S/c19-15-14-10(3-4-21-14)16-13(17-15)7-18-5-8-9(6-18)12-2-1-11(8)20-12/h3-4,8-9,11-12H,1-2,5-7H2,(H,16,17,19)/t8-,9+,11+,12-
• InChIKey: JGEHKZXUADWFBL-CDJYRKNRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
• 别名: 2-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylmethyl]thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.988514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5893199
• LogD (pH = 7.4): 0.51776123
• Log P: 0.6103549
• 摩尔折射率: 81.2241 cm^3
• 极化性: 30.315699 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.27
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2