(1S,3R)-3-amino-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]cyclopentane-1-carboxamide

• ChemBase编号: 352425
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C15H23N3O2/c1-11-4-2-5-14(19)18(11)9-3-8-17-15(20)12-6-7-13(16)10-12/h2,4-5,12-13H,3,6-10,16H2,1H3,(H,17,20)/t12-,13+/m0/s1
• InChIKey: ZHSYINFWKBHDKP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.940102
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.3247445
• LogD (pH = 7.4): -2.9204695
• Log P: -0.30023357
• 摩尔折射率: 80.9483 cm^3
• 极化性: 30.362402 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.04
• 极化表面积: 77.12 Å^2
• 可自由旋转的化学键: 5