3-phenyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 702686
• 分子式: C19H23NOS
• 平均质量: 313.45702
• 单一同位素质量: 313.15003536
• SMILES: c1(c2c(sc1)CCCC2)CN1CC(CC1)(c1ccccc1)O
• Canonical SMILES: OC1(CCN(C1)Cc1csc2c1CCCC2)c1ccccc1
• InChI: InChI=1S/C19H23NOS/c21-19(16-6-2-1-3-7-16)10-11-20(14-19)12-15-13-22-18-9-5-4-8-17(15)18/h1-3,6-7,13,21H,4-5,8-12,14H2
• InChIKey: YWZVDZLQRJMSBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 3-phenyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol
• 别名: 3-phenyl-1-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.670001
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.84113884
• LogD (pH = 7.4): 2.2296894
• Log P: 4.18612
• 摩尔折射率: 92.4879 cm^3
• 极化性: 35.665833 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 4.36
• LOG S: -4.41
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3