8-[(3S,4S)-1-(1-benzothiophen-2-ylmethyl)-4-hydroxypyrrolidin-3-yl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 425786
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: C12(N=C(NC1=O)C)CCN([C@@H]1[C@H](CN(C1)Cc1sc3c(c1)cccc3)O)CC2
• Canonical SMILES: CC1=NC2(C(=O)N1)CCN(CC2)[C@H]1CN(C[C@@H]1O)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C21H26N4O2S/c1-14-22-20(27)21(23-14)6-8-25(9-7-21)17-12-24(13-18(17)26)11-16-10-15-4-2-3-5-19(15)28-16/h2-5,10,17-18,26H,6-9,11-13H2,1H3,(H,22,23,27)/t17-,18-/m0/s1
• InChIKey: SXGBRMXLYFUEOC-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3S,4S)-1-(1-benzothiophen-2-ylmethyl)-4-hydroxypyrrolidin-3-yl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-[(3S,4S)-1-(1-benzothiophen-2-ylmethyl)-4-hydroxypyrrolidin-3-yl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-[(3S*,4S*)-1-(1-benzothien-2-ylmethyl)-4-hydroxy-3-pyrrolidinyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.2008295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1764512
• LogD (pH = 7.4): -0.53604215
• Log P: 1.1604289
• 摩尔折射率: 109.337 cm^3
• 极化性: 43.851772 Å^3
• 极化表面积: 68.17 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: 5
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.21
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 3