(3S)-N,N-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-3-amine

• ChemBase编号: 641994
• 分子式: C16H27N3S
• 平均质量: 293.47068
• 单一同位素质量: 293.19256888
• SMILES: n1c(sc2c1CCCC2)CN1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C16H27N3S/c1-18(2)13-7-5-6-10-19(11-13)12-16-17-14-8-3-4-9-15(14)20-16/h13H,3-12H2,1-2H3/t13-/m0/s1
• InChIKey: LVORAXCLZUGGCV-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-3-amine
• 别名: (3S)-N,N-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-3-amine

理论计算性质

Provided by Chembridge

• LOG S: -3.73
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 3.98

JChem

• 摩尔折射率: 85.9639 cm^3
• 极化性: 33.472366 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47241005
• LogD (pH = 7.4): 0.78405637
• Log P: 3.0339892