1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one

• ChemBase编号: 352982
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C21H30N4O3/c1-16-22-19-4-2-3-5-20(19)25(16)7-6-21(27)24-13-17(18(14-24)15-26)12-23-8-10-28-11-9-23/h2-5,17-18,26H,6-15H2,1H3/t17-,18-/m1/s1
• InChIKey: DWNUOWAQWPIYPC-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(2-methyl-1,3-benzodiazol-1-yl)propan-1-one
• 别名: [(3R*,4R*)-1-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5372257
• LogD (pH = 7.4): -0.41981497
• Log P: -0.20260422
• 摩尔折射率: 107.6508 cm^3
• 极化性: 42.933147 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.33
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6