1-[(1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 771773
• 分子式: C21H34N4O4S
• 平均质量: 438.58406
• 单一同位素质量: 438.23007659
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CC(CN2C(=O)CCC2)CCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCCC(C1)CN1CCCC1=O
• InChI: InChI=1S/C21H34N4O4S/c1-29-11-10-25-19(12-22-21(25)30(27,28)16-17-6-7-17)15-23-8-2-4-18(13-23)14-24-9-3-5-20(24)26/h12,17-18H,2-11,13-16H2,1H3
• InChIKey: XVOAQOJZBVNQRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.037218604
• LogD (pH = 7.4): 0.32576105
• Log P: 0.33306018
• 摩尔折射率: 116.0459 cm^3
• 极化性: 45.654312 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.91
• LOG S: 0.06
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 9