(1S,5R)-3-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 543341
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncccc2)c(nc(s1)N)C
• Canonical SMILES: Nc1sc(c(n1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C18H21N5O2S/c1-11-15(26-18(19)21-11)17(25)22-8-12-5-6-14(10-22)23(16(12)24)9-13-4-2-3-7-20-13/h2-4,7,12,14H,5-6,8-10H2,1H3,(H2,19,21)/t12-,14+/m0/s1
• InChIKey: QNFNUHDWOIGPOB-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.823431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3750966
• LogD (pH = 7.4): 0.3948501
• Log P: 0.395107
• 摩尔折射率: 98.1657 cm^3
• 极化性: 37.092808 Å^3
• 极化表面积: 92.42 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: 1
• Log P: -1.02
• LOG S: -1.05
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3