(2S)-1-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 551037
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1([C@H](C(=O)N)CCC1)Cc1cc(c(cc1)OCCN1CCCC1)OC
• Canonical SMILES: COc1cc(ccc1OCCN1CCCC1)CN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C19H29N3O3/c1-24-18-13-15(14-22-10-4-5-16(22)19(20)23)6-7-17(18)25-12-11-21-8-2-3-9-21/h6-7,13,16H,2-5,8-12,14H2,1H3,(H2,20,23)/t16-/m0/s1
• InChIKey: KWUKIAKYDOSJAW-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)pyrrolidine-2-carboxamide
• 别名: (2S)-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)benzyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.580555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.121184
• LogD (pH = 7.4): -0.045488562
• Log P: 1.3125365
• 摩尔折射率: 98.2803 cm^3
• 极化性: 38.42273 Å^3
• 极化表面积: 68.03 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: 1
• Log P: 1.88
• LOG S: -3.34
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 8