1-{3-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 566302
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C21H29N3O4/c25-15-18-14-23(13-17(18)12-22-7-9-28-10-8-22)21(27)16-3-1-4-19(11-16)24-6-2-5-20(24)26/h1,3-4,11,17-18,25H,2,5-10,12-15H2/t17-,18-/m1/s1
• InChIKey: BBUJKCTVMNEZPQ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-(3-{[(3R*,4R*)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]carbonyl}phenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1914985
• LogD (pH = 7.4): -0.7483231
• Log P: -0.56423694
• 摩尔折射率: 106.7493 cm^3
• 极化性: 40.815865 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.73
• LOG S: -1.86
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5