1-{3-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 421950
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CCn1c(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H28N4O4/c1-21(8-9-24)10-14-11-22(12-15(14)13-25)18(26)6-7-23-17-5-3-2-4-16(17)20-19(23)27/h2-5,14-15,24-25H,6-13H2,1H3,(H,20,27)/t14-,15-/m1/s1
• InChIKey: OLSAYOZVUKRESN-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{3-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}-3H-1,3-benzodiazol-2-one
• 别名: 1-{3-[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.911176
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.2896
• LogD (pH = 7.4): -2.6949291
• Log P: -1.0900419
• 摩尔折射率: 103.6734 cm^3
• 极化性: 39.144394 Å^3
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.76
• LOG S: -2.61
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 8