(3S,4S)-4-(dimethylamino)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)pyrrolidin-3-ol

• ChemBase编号: 614854
• 分子式: C14H25N3OS
• 平均质量: 283.4328
• 单一同位素质量: 283.17183344
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1scc(c1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1C[C@@H]([C@H](C1)O)N(C)C)C
• InChI: InChI=1S/C14H25N3OS/c1-15(2)6-11-5-12(19-10-11)7-17-8-13(16(3)4)14(18)9-17/h5,10,13-14,18H,6-9H2,1-4H3/t13-,14-/m0/s1
• InChIKey: JHRJXSITQKEGBU-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-({4-[(dimethylamino)methyl]-2-thienyl}methyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.185987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.923703
• LogD (pH = 7.4): -1.5408458
• Log P: 1.0454724
• 摩尔折射率: 81.7161 cm^3
• 极化性: 31.857899 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -0.23
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5