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

• ChemBase编号: 412863
• 分子式: C16H23N3OS3
• 平均质量: 369.56832
• 单一同位素质量: 369.10032537
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C1CSCCSC1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)C1CSCCSC1
• InChI: InChI=1S/C16H23N3OS3/c20-16-12-1-2-14(19(16)6-13-8-23-11-17-13)7-18(5-12)15-9-21-3-4-22-10-15/h8,11-12,14-15H,1-7,9-10H2/t12-,14+/m0/s1
• InChIKey: VADFWCJNVPCOJQ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1,4-dithiepan-6-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1,4-dithiepan-6-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1,4-dithiepan-6-yl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4856929
• LogD (pH = 7.4): 0.27020887
• Log P: 1.3661865
• 摩尔折射率: 99.191 cm^3
• 极化性: 38.731304 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.75
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3