(2S,4R)-4-amino-N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 779325
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: C(=O)(N(Cc1occc1)CCN1CCOCC1)[C@H]1NC[C@@H](C1)N
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)N(Cc1ccco1)CCN1CCOCC1
• InChI: InChI=1S/C16H26N4O3/c17-13-10-15(18-11-13)16(21)20(12-14-2-1-7-23-14)4-3-19-5-8-22-9-6-19/h1-2,7,13,15,18H,3-6,8-12,17H2/t13-,15+/m1/s1
• InChIKey: PJBGWSNFZRZVBR-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-(2-furylmethyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.0639477
• LogD (pH = 7.4): -3.4393487
• Log P: -1.1264474
• 摩尔折射率: 86.7524 cm^3
• 极化性: 34.32934 Å^3
• 极化表面积: 83.97 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: 6
• 质子供体: 2
• Log P: -1.46
• LOG S: -1.61
• 极化表面积: 83.97 Å^2
• 可自由旋转的化学键: 6