(3R,4S)-4-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol

• ChemBase编号: 668833
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: n1c(sc2c1CCCC2)CN1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H27N3O2S/c21-15-12-22-11-14(15)20-7-3-6-19(8-9-20)10-17-18-13-4-1-2-5-16(13)23-17/h14-15,21H,1-12H2/t14-,15-/m0/s1
• InChIKey: RENVTELGHWYXHQ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol
• 别名: (3R*,4S*)-4-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4-diazepan-1-yl]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2503593
• LogD (pH = 7.4): 0.5223901
• Log P: 1.2232224
• 摩尔折射率: 91.7553 cm^3
• 极化性: 35.915897 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.28
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3