(1S,5R)-6-(cyclopropylmethyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 600558
• 分子式: C21H27N3S
• 平均质量: 353.52418
• 单一同位素质量: 353.19256888
• SMILES: n1c(csc1CN1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1csc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H27N3S/c1-2-4-18(5-3-1)20-15-25-21(22-20)14-23-10-17-8-9-19(13-23)24(12-17)11-16-6-7-16/h1-5,15-17,19H,6-14H2/t17-,19+/m0/s1
• InChIKey: RLDICRNVJARRDN-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-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): 0.18114781
• LogD (pH = 7.4): 2.3679945
• Log P: 3.8774605
• 摩尔折射率: 103.7138 cm^3
• 极化性: 42.060974 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.58
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5