(1S,5R)-6-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 490960
• 分子式: C20H25N3OS2
• 平均质量: 387.562
• 单一同位素质量: 387.14390444
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4ncsc4)C[C@@H](C2)CC3)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C20H25N3OS2/c24-20(18-12-26-19-4-2-1-3-17(18)19)23-8-14-5-6-16(23)10-22(7-14)9-15-11-25-13-21-15/h11-14,16H,1-10H2/t14-,16+/m0/s1
• InChIKey: FGNOJNIXSKGJMR-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5404866
• LogD (pH = 7.4): 3.4740376
• Log P: 3.5183172
• 摩尔折射率: 106.6262 cm^3
• 极化性: 40.486572 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: 2.65
• LOG S: -4.29
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3