2-{3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy}acetamide

• ChemBase编号: 446558
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C19H27N3O4/c20-18(24)13-26-17-5-3-4-14(8-17)19(25)22-10-15(16(11-22)12-23)9-21-6-1-2-7-21/h3-5,8,15-16,23H,1-2,6-7,9-13H2,(H2,20,24)/t15-,16-/m1/s1
• InChIKey: QCNLGXWXLYMRGU-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.937385
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1163177
• LogD (pH = 7.4): -2.7648387
• Log P: -0.755349
• 摩尔折射率: 98.7116 cm^3
• 极化性: 37.861984 Å^3
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.72
• LOG S: -2.53
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 7