(1S,5R)-3-(2-methyl-1,3-benzothiazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 677671
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)c2cc3nc(sc3cc2)C)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C19H23N3O2S/c1-3-8-22-15-6-4-14(19(22)24)10-21(11-15)18(23)13-5-7-17-16(9-13)20-12(2)25-17/h5,7,9,14-15H,3-4,6,8,10-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: ZTVMRTXDPYXMHF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-methyl-1,3-benzothiazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-methyl-1,3-benzothiazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]-6-propyl-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): 2.1713564
• LogD (pH = 7.4): 2.171527
• Log P: 2.171529
• 摩尔折射率: 97.2585 cm^3
• 极化性: 38.38398 Å^3
• 极化表面积: 53.51 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: 1.4
• LOG S: -3.0
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3