3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-N-(1,3,4-thiadiazol-2-yl)benzamide

• ChemBase编号: 448827
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(NC(=O)c2cc(CN3[C@H](CN4CCCC4)CCC3)ccc2)scnn1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCC[C@H]1CN1CCCC1)Nc1nncs1
• InChI: InChI=1S/C19H25N5OS/c25-18(21-19-22-20-14-26-19)16-6-3-5-15(11-16)12-24-10-4-7-17(24)13-23-8-1-2-9-23/h3,5-6,11,14,17H,1-2,4,7-10,12-13H2,(H,21,22,25)/t17-/m0/s1
• InChIKey: OVPKRLSBYORVJZ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-N-(1,3,4-thiadiazol-2-yl)benzamide
• IUPAC传统名: 3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-N-(1,3,4-thiadiazol-2-yl)benzamide
• 别名: 3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-N-1,3,4-thiadiazol-2-ylbenzamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.559012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3246981
• LogD (pH = 7.4): -0.0916678
• Log P: 1.9844751
• 摩尔折射率: 107.71 cm^3
• 极化性: 39.873367 Å^3
• 极化表面积: 61.36 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.41
• 极化表面积: 61.36 Å^2