(1R,3S)-N3-ethyl-1,2,2-trimethyl-N1-[3-(morpholin-4-yl)propyl]cyclopentane-1,3-dicarboxamide

• ChemBase编号: 460434
• 分子式: C19H35N3O3
• 平均质量: 353.4995
• 单一同位素质量: 353.267842
• SMILES: [C@]1(C([C@@H](C(=O)NCC)CC1)(C)C)(C(=O)NCCCN1CCOCC1)C
• Canonical SMILES: CCNC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C19H35N3O3/c1-5-20-16(23)15-7-8-19(4,18(15,2)3)17(24)21-9-6-10-22-11-13-25-14-12-22/h15H,5-14H2,1-4H3,(H,20,23)(H,21,24)/t15-,19+/m1/s1
• InChIKey: NYBVKERZVAUXFL-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N3-ethyl-1,2,2-trimethyl-N1-[3-(morpholin-4-yl)propyl]cyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N3-ethyl-1,2,2-trimethyl-N1-[3-(morpholin-4-yl)propyl]cyclopentane-1,3-dicarboxamide
• 别名: (1R*,3S*)-N~3~-ethyl-1,2,2-trimethyl-N~1~-(3-morpholin-4-ylpropyl)cyclopentane-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.6910305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.65137374
• LogD (pH = 7.4): 0.71512985
• Log P: 0.86179155
• 摩尔折射率: 99.1549 cm^3
• 极化性: 38.909702 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.4
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7