1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one

• ChemBase编号: 520173
• 分子式: C15H29N3O2S
• 平均质量: 315.47466
• 单一同位素质量: 315.19804818
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)C(=O)CSCCN1CCCC1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)CSCCN1CCCC1)N(C)C
• InChI: InChI=1S/C15H29N3O2S/c1-16(2)13-9-14(11-19)18(10-13)15(20)12-21-8-7-17-5-3-4-6-17/h13-14,19H,3-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: PWJHKFHUCRLIPL-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethanone
• 别名: ((2S,4R)-4-(dimethylamino)-1-{[(2-pyrrolidin-1-ylethyl)thio]acetyl}pyrrolidin-2-yl)methanol

理论计算性质

Provided by Chembridge

• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.41

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.0915575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.474047
• LogD (pH = 7.4): -3.0739264
• Log P: -0.46809354
• 摩尔折射率: 89.051 cm^3
• 极化性: 34.847965 Å^3
• 极化表面积: 47.02 Å^2