(1S,5R)-6-(cyclopropylmethyl)-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 613393
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(sc(nn1)c1ccccc1)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C19H22N4OS/c24-18-15-8-9-16(23(18)10-13-6-7-13)12-22(11-15)19-21-20-17(25-19)14-4-2-1-3-5-14/h1-5,13,15-16H,6-12H2/t15-,16+/m0/s1
• InChIKey: VOARKZOFLWJGPB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1035976
• LogD (pH = 7.4): 3.103603
• Log P: 3.1036031
• 摩尔折射率: 109.8794 cm^3
• 极化性: 37.931362 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.1
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4