(1S,5R)-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 417830
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncsc2)nc(cc(n1)C)NC
• Canonical SMILES: CNc1cc(C)nc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H22N6OS/c1-11-5-15(18-2)21-17(20-11)22-6-12-3-4-14(8-22)23(16(12)24)7-13-9-25-10-19-13/h5,9-10,12,14H,3-4,6-8H2,1-2H3,(H,18,20,21)/t12-,14+/m0/s1
• InChIKey: OHFMYXRTUVIAOE-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-methyl-6-(methylamino)-2-pyrimidinyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5178598
• LogD (pH = 7.4): 0.7434704
• Log P: 1.2575787
• 摩尔折射率: 99.0392 cm^3
• 极化性: 36.32357 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.56
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4