1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 635048
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: N1(C(=O)Cc2sccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)Cc1cccs1
• InChI: InChI=1S/C18H29N3O2S/c1-19-5-3-6-20(8-7-19)11-15-12-21(13-16(15)14-22)18(23)10-17-4-2-9-24-17/h2,4,9,15-16,22H,3,5-8,10-14H2,1H3/t15-,16-/m1/s1
• InChIKey: FRCMCECOXSBCET-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(thiophen-2-yl)ethanone
• 别名: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2-thienylacetyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5132093
• LogD (pH = 7.4): -1.9729222
• Log P: 0.12561019
• 摩尔折射率: 98.6574 cm^3
• 极化性: 38.189133 Å^3
• 极化表面积: 47.02 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: 0.2
• LOG S: -3.24
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5