N-[(3R,4S)-1-(carbamoylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2,6-dimethoxypyridine-3-carboxamide

• ChemBase编号: 690585
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CC(=O)N)C(C)C)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N[C@H]1CN(C[C@@H]1C(C)C)CC(=O)N
• InChI: InChI=1S/C17H26N4O4/c1-10(2)12-7-21(9-14(18)22)8-13(12)19-16(23)11-5-6-15(24-3)20-17(11)25-4/h5-6,10,12-13H,7-9H2,1-4H3,(H2,18,22)(H,19,23)/t12-,13+/m1/s1
• InChIKey: NVMXPVJSFWWNRB-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2,6-dimethoxypyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-isopropylpyrrolidin-3-yl]-2,6-dimethoxypyridine-3-carboxamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-isopropyl-3-pyrrolidinyl]-2,6-dimethoxynicotinamide

理论计算性质

JChem

• Acid pKa: 13.418303
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.898804
• LogD (pH = 7.4): 0.42320567
• Log P: 0.5522607
• 摩尔折射率: 93.4881 cm^3
• 极化性: 35.94503 Å^3
• 极化表面积: 106.78 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: 6
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.97
• 极化表面积: 106.78 Å^2
• 可自由旋转的化学键: 7