5-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 865356
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4ncsc4)C[C@@H](C2)CC3)c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C16H19N5O3S/c22-14-13(3-17-16(24)19-14)15(23)21-5-10-1-2-12(21)7-20(4-10)6-11-8-25-9-18-11/h3,8-10,12H,1-2,4-7H2,(H2,17,19,22,24)/t10-,12+/m0/s1
• InChIKey: VUQHCXPAEJMJTE-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.97725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1482773
• LogD (pH = 7.4): -0.8735254
• Log P: -0.7456949
• 摩尔折射率: 90.8295 cm^3
• 极化性: 34.892445 Å^3
• 极化表面积: 94.64 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: 5
• 质子供体: 2
• Log P: -1.2
• LOG S: -2.12
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 3